1
refund: UserID = kowalski
2
refund: SLURM Job ID = 1323648
3
refund: Number of nodes = 2
4
refund: Number of cores per node = 4
5
refund: Number of cores = 8
6
refund: Amount of time requested = 0:30
7
refund: Directory = /home/kowalski/nwchem-6.0/QA/tests/tce_eomsd_eoms2
13
ARMCI configured for 2 cluster nodes. Network protocol is 'OpenIB Verbs API'.
14
All connections between all procs tested: SUCCESS
15
argument 1 = /mscf/home/kowalski/nwchem-6.0/QA/tests/tce_eomsd_eoms2/tce_eomccsd_eomsol2.nw
19
============================== echo of input deck ==============================
20
title "tce_eomccsd_eomsol2"
22
start tce_eomccsd_eomsol2
24
geometry units angstrom
25
N .034130 -.986909 .000000
26
N -1.173397 .981920 .000000
27
C -1.218805 -.408164 .000000
28
C -.007302 1.702153 .000000
29
C 1.196200 1.107045 .000000
30
C 1.289085 -.345905 .000000
31
O 2.310232 -.996874 .000000
32
O -2.257041 -1.026495 .000000
33
H .049329 -1.997961 .000000
34
H -2.070598 1.437050 .000000
35
H -.125651 2.776484 .000000
36
H 2.111671 1.674079 .000000
65
================================================================================
72
Northwest Computational Chemistry Package (NWChem) 6.0
73
------------------------------------------------------
76
Environmental Molecular Sciences Laboratory
77
Pacific Northwest National Laboratory
84
COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999,
85
2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008,
87
Pacific Northwest National Laboratory,
88
Battelle Memorial Institute.
90
>>> All Rights Reserved <<<
96
This material was prepared as an account of work sponsored
97
by an agency of the United States Government. Neither the
98
United States Government nor the United States Department
99
of Energy, nor Battelle, nor any of their employees, MAKES
100
ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
101
LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
102
OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
103
SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
104
WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
110
This software (including any documentation) is being made
111
available to you for your internal use only, solely for use
112
in performance of work directly for the U.S. Federal
113
Government or work under contracts with the U.S. Department
114
of Energy or other U.S. Federal Government agencies. This
115
software is a version which has not yet been evaluated and
116
cleared for commercialization. Adherence to this notice
117
may be necessary for the author, Battelle Memorial
118
Institute, to successfully assert copyright in and
119
commercialize this software. This software is not intended
120
for duplication or distribution to third parties without
121
the permission of the Manager of Software Products at
122
Pacific Northwest National Laboratory, Richland,
129
This software and its documentation were produced with
130
Government support under Contract Number DE-AC05-76RL01830
131
awarded by the United States Department of Energy. The
132
Government retains a paid-up non-exclusive, irrevocable
133
worldwide license to reproduce, prepare derivative works,
134
perform publicly and display publicly by or for the
135
Government, including the right to distribute to other
136
Government contractors.
143
program = /scratch/nwchem
144
date = Wed Mar 17 17:25:40 2010
146
compiled = Wed_Mar_17_15:55:05_2010
147
source = /home/kowalski/nwchem-6.0
149
input = /mscf/home/kowalski/nwchem-6.0/QA/tests/tce_eomsd_eoms2/tce_eomccsd_eomsol2.nw
150
prefix = tce_eomccsd_eomsol2.
151
data base = ./tce_eomccsd_eomsol2.db
161
heap = 13107201 doubles = 100.0 Mbytes
162
stack = 13107201 doubles = 100.0 Mbytes
163
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
164
total = 52428802 doubles = 400.0 Mbytes
169
Directory information
170
---------------------
185
Scaling coordinates for geometry "geometry" by 1.889725989
186
(inverse scale = 0.529177249)
195
Geometry "geometry" -> ""
196
-------------------------
198
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
201
---- ---------------- ---------- -------------- -------------- --------------
202
1 N 7.0000 -0.98690909 -0.03391701 0.00000000
203
2 N 7.0000 0.98280277 1.17216932 0.00000000
204
3 C 6.0000 -0.40724764 1.21859426 0.00000000
205
4 C 6.0000 1.70218250 0.00554773 0.00000000
206
5 C 6.0000 1.10619421 -1.19751858 0.00000000
207
6 C 6.0000 -0.34682336 -1.28934062 0.00000000
208
7 O 8.0000 -0.99853922 -2.31001111 0.00000000
209
8 O 8.0000 -1.02481893 2.25728233 0.00000000
210
9 H 1.0000 -1.99797194 -0.04837635 0.00000000
211
10 H 1.0000 1.43858902 2.06903712 0.00000000
212
11 H 1.0000 2.77659979 0.12311075 0.00000000
213
12 H 1.0000 1.67255832 -2.11340416 0.00000000
224
Effective nuclear repulsion energy (a.u.) 357.1599590286
226
Nuclear Dipole moment (a.u.)
227
----------------------------
229
---------------- ---------------- ----------------
230
0.0000000000 0.0000000000 0.0000000000
238
No. of unique centers 12
240
Symmetry unique atoms
242
1 2 3 4 5 6 7 8 9 10 11 12
249
Units are Angstrom for bonds and degrees for angles
251
Type Name I J K L M Value
252
----------- -------- ----- ----- ----- ----- ----- ----------
253
1 Stretch 1 3 1.38014
254
2 Stretch 1 6 1.40918
255
3 Stretch 1 9 1.01117
256
4 Stretch 2 3 1.39083
257
5 Stretch 2 4 1.37059
258
6 Stretch 2 10 1.00604
259
7 Stretch 3 8 1.20841
260
8 Stretch 4 5 1.34260
261
9 Stretch 4 11 1.08083
262
10 Stretch 5 6 1.45592
263
11 Stretch 5 12 1.07685
264
12 Stretch 6 7 1.21099
265
13 Bend 1 3 2 112.92182
266
14 Bend 1 3 8 124.43094
267
15 Bend 1 6 5 113.39911
268
16 Bend 1 6 7 120.42601
269
17 Bend 2 3 8 122.64724
270
18 Bend 2 4 5 121.98716
271
19 Bend 2 4 11 115.41496
272
20 Bend 3 1 6 128.15028
273
21 Bend 3 1 9 115.65401
274
22 Bend 3 2 4 123.57229
275
23 Bend 3 2 10 115.02672
276
24 Bend 4 2 10 121.40099
277
25 Bend 4 5 6 119.96935
278
26 Bend 4 5 12 121.91483
279
27 Bend 5 4 11 122.59788
280
28 Bend 5 6 7 126.17488
281
29 Bend 6 1 9 116.19571
282
30 Bend 6 5 12 118.11582
283
31 Torsion 1 3 2 4 0.00000
284
32 Torsion 1 3 2 10 180.00000
285
33 Torsion 1 6 5 4 0.00000
286
34 Torsion 1 6 5 12 180.00000
287
35 Torsion 2 3 1 6 0.00000
288
36 Torsion 2 3 1 9 180.00000
289
37 Torsion 2 4 5 6 0.00000
290
38 Torsion 2 4 5 12 180.00000
291
39 Torsion 3 1 6 5 0.00000
292
40 Torsion 3 1 6 7 180.00000
293
41 Torsion 3 2 4 5 0.00000
294
42 Torsion 3 2 4 11 180.00000
295
43 Torsion 4 2 3 8 180.00000
296
44 Torsion 4 5 6 7 180.00000
297
45 Torsion 5 4 2 10 180.00000
298
46 Torsion 5 6 1 9 180.00000
299
47 Torsion 6 1 3 8 180.00000
300
48 Torsion 6 5 4 11 180.00000
301
49 Torsion 7 6 1 9 0.00000
302
50 Torsion 7 6 5 12 0.00000
303
51 Torsion 8 3 1 9 0.00000
304
52 Torsion 8 3 2 10 0.00000
305
53 Torsion 10 2 4 11 0.00000
306
54 Torsion 11 4 5 12 0.00000
313
N -0.98690909 -0.03391701 0.00000000
314
N 0.98280277 1.17216932 0.00000000
315
C -0.40724764 1.21859426 0.00000000
316
C 1.70218250 0.00554773 0.00000000
317
C 1.10619421 -1.19751858 0.00000000
318
C -0.34682336 -1.28934062 0.00000000
319
O -0.99853922 -2.31001111 0.00000000
320
O -1.02481893 2.25728233 0.00000000
321
H -1.99797194 -0.04837635 0.00000000
322
H 1.43858902 2.06903712 0.00000000
323
H 2.77659979 0.12311075 0.00000000
324
H 1.67255832 -2.11340416 0.00000000
326
==============================================================================
327
internuclear distances
328
------------------------------------------------------------------------------
329
center one | center two | atomic units | angstroms
330
------------------------------------------------------------------------------
331
3 C | 1 N | 2.60809 | 1.38014
332
3 C | 2 N | 2.62828 | 1.39083
333
4 C | 2 N | 2.59004 | 1.37059
334
5 C | 4 C | 2.53714 | 1.34260
335
6 C | 1 N | 2.66297 | 1.40918
336
6 C | 5 C | 2.75128 | 1.45592
337
7 O | 6 C | 2.28844 | 1.21099
338
8 O | 3 C | 2.28357 | 1.20842
339
9 H | 1 N | 1.91083 | 1.01117
340
10 H | 2 N | 1.90114 | 1.00604
341
11 H | 4 C | 2.04247 | 1.08083
342
12 H | 5 C | 2.03496 | 1.07685
343
------------------------------------------------------------------------------
344
number of included internuclear distances: 12
345
==============================================================================
349
==============================================================================
351
------------------------------------------------------------------------------
352
center 1 | center 2 | center 3 | degrees
353
------------------------------------------------------------------------------
354
3 C | 1 N | 6 C | 128.15
355
3 C | 1 N | 9 H | 115.65
356
6 C | 1 N | 9 H | 116.20
357
3 C | 2 N | 4 C | 123.57
358
3 C | 2 N | 10 H | 115.03
359
4 C | 2 N | 10 H | 121.40
360
1 N | 3 C | 2 N | 112.92
361
1 N | 3 C | 8 O | 124.43
362
2 N | 3 C | 8 O | 122.65
363
2 N | 4 C | 5 C | 121.99
364
2 N | 4 C | 11 H | 115.41
365
5 C | 4 C | 11 H | 122.60
366
4 C | 5 C | 6 C | 119.97
367
4 C | 5 C | 12 H | 121.91
368
6 C | 5 C | 12 H | 118.12
369
1 N | 6 C | 5 C | 113.40
370
1 N | 6 C | 7 O | 120.43
371
5 C | 6 C | 7 O | 126.17
372
------------------------------------------------------------------------------
373
number of included internuclear angles: 18
374
==============================================================================
378
library name resolved from: environment
379
library file name is: </home/svc-nwchem/nwchem-5.1.1/src/basis/libraries/>
383
Summary of "ao basis" -> "" (cartesian)
384
------------------------------------------------------------------------------
385
Tag Description Shells Functions and Types
386
---------------- ------------------------------ ------ ---------------------
390
Basis "ao basis" -> "ao basis" (cartesian)
394
Exponent Coefficients
395
-------------- ---------------------------------------------------------
396
1 S 4.17351100E+03 0.001835
397
1 S 6.27457900E+02 0.013995
398
1 S 1.42902100E+02 0.068587
399
1 S 4.02343300E+01 0.232241
400
1 S 1.28202100E+01 0.469070
401
1 S 4.39043700E+00 0.360455
403
2 S 1.16263580E+01 -0.114961
404
2 S 2.71628000E+00 -0.169118
405
2 S 7.72218000E-01 1.145852
407
3 P 1.16263580E+01 0.067580
408
3 P 2.71628000E+00 0.323907
409
3 P 7.72218000E-01 0.740895
411
4 S 2.12031300E-01 1.000000
413
5 P 2.12031300E-01 1.000000
417
Exponent Coefficients
418
-------------- ---------------------------------------------------------
419
1 S 3.04752490E+03 0.001835
420
1 S 4.57369510E+02 0.014037
421
1 S 1.03948690E+02 0.068843
422
1 S 2.92101550E+01 0.232184
423
1 S 9.28666300E+00 0.467941
424
1 S 3.16392700E+00 0.362312
426
2 S 7.86827240E+00 -0.119332
427
2 S 1.88128850E+00 -0.160854
428
2 S 5.44249300E-01 1.143456
430
3 P 7.86827240E+00 0.068999
431
3 P 1.88128850E+00 0.316424
432
3 P 5.44249300E-01 0.744308
434
4 S 1.68714400E-01 1.000000
436
5 P 1.68714400E-01 1.000000
440
Exponent Coefficients
441
-------------- ---------------------------------------------------------
442
1 S 5.48467170E+03 0.001831
443
1 S 8.25234950E+02 0.013950
444
1 S 1.88046960E+02 0.068445
445
1 S 5.29645000E+01 0.232714
446
1 S 1.68975700E+01 0.470193
447
1 S 5.79963530E+00 0.358521
449
2 S 1.55396160E+01 -0.110778
450
2 S 3.59993360E+00 -0.148026
451
2 S 1.01376180E+00 1.130767
453
3 P 1.55396160E+01 0.070874
454
3 P 3.59993360E+00 0.339753
455
3 P 1.01376180E+00 0.727159
457
4 S 2.70005800E-01 1.000000
459
5 P 2.70005800E-01 1.000000
463
Exponent Coefficients
464
-------------- ---------------------------------------------------------
465
1 S 1.87311370E+01 0.033495
466
1 S 2.82539370E+00 0.234727
467
1 S 6.40121700E-01 0.813757
469
2 S 1.61277800E-01 1.000000
473
Summary of "ao basis" -> "ao basis" (cartesian)
474
------------------------------------------------------------------------------
475
Tag Description Shells Functions and Types
476
---------------- ------------------------------ ------ ---------------------
491
ao basis = "ao basis"
498
input vectors = atomic
499
output vectors = ./tce_eomccsd_eomsol2.movecs
504
Summary of "ao basis" -> "ao basis" (cartesian)
505
------------------------------------------------------------------------------
506
Tag Description Shells Functions and Types
507
---------------- ------------------------------ ------ ---------------------
514
Symmetry analysis of basis
515
--------------------------
521
Forming initial guess at 0.6s
524
Superposition of Atomic Density Guess
525
-------------------------------------
527
Sum of atomic energies: -410.73012770
529
Non-variational initial energy
530
------------------------------
532
Total energy = -415.530979
533
1-e energy = -1267.925589
534
2-e energy = 495.234651
539
Symmetry analysis of molecular orbitals - initial
540
-------------------------------------------------
542
Numbering of irreducible representations:
548
1 a' 2 a' 3 a' 4 a' 5 a'
549
6 a' 7 a' 8 a' 9 a' 10 a'
550
11 a' 12 a' 13 a' 14 a' 15 a'
551
16 a' 17 a' 18 a' 19 a" 20 a'
552
21 a' 22 a" 23 a' 24 a' 25 a"
553
26 a' 27 a' 28 a" 29 a" 30 a"
554
31 a" 32 a' 33 a' 34 a' 35 a"
555
36 a' 37 a' 38 a' 39 a'
558
Starting SCF solution at 1.0s
562
----------------------------------------------
563
Quadratically convergent ROHF
565
Convergence threshold : 1.000E-10
566
Maximum no. of iterations : 30
567
Final Fock-matrix accuracy: 1.000E-10
568
----------------------------------------------
571
Integral file = ./tce_eomccsd_eomsol2.aoints.0
572
Record size in doubles = 65536 No. of integs per rec = 43688
573
Max. records in memory = 15 Max. records in file = 169380
574
No. of bits per label = 8 No. of bits per value = 64
577
#quartets = 5.882E+05 #integrals = 2.648E+06 #direct = 0.0% #cached =100.0%
580
File balance: exchanges= 0 moved= 0 time= 0.0
583
iter energy gnorm gmax time
584
----- ------------------- --------- --------- --------
585
1 -412.0371879834 1.90E+00 4.66E-01 3.4
586
2 -412.2491522624 5.41E-01 8.39E-02 3.6
587
3 -412.2785048583 2.25E-02 5.11E-03 3.9
588
4 -412.2786222528 4.55E-04 8.14E-05 4.1
589
5 -412.2786222838 1.13E-07 1.72E-08 4.5
590
6 -412.2786222838 9.19E-12 2.01E-12 4.9
596
Total SCF energy = -412.278622283755
597
One-electron energy = -1269.561794694684
598
Two-electron energy = 500.123213382286
599
Nuclear repulsion energy = 357.159959028643
601
Time for solution = 2.4s
605
Symmetry analysis of molecular orbitals - final
606
-----------------------------------------------
608
Numbering of irreducible representations:
614
1 a' 2 a' 3 a' 4 a' 5 a'
615
6 a' 7 a' 8 a' 9 a' 10 a'
616
11 a' 12 a' 13 a' 14 a' 15 a'
617
16 a' 17 a' 18 a' 19 a" 20 a'
618
21 a' 22 a' 23 a' 24 a" 25 a"
619
26 a' 27 a' 28 a" 29 a" 30 a"
620
31 a" 32 a' 33 a' 34 a' 35 a'
621
36 a" 37 a' 38 a' 39 a'
667
ROHF Final Molecular Orbital Analysis
668
-------------------------------------
670
Vector 9 Occ=2.000000E+00 E=-1.463088E+00 Symmetry=a'
671
MO Center= -6.2E-01, 1.3E+00, -2.6E-18, r^2= 2.0E+00
672
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
673
----- ------------ --------------- ----- ------------ ---------------
674
69 0.335581 8 O s 65 0.329811 8 O s
675
20 0.275392 3 C s 15 0.163078 2 N s
676
6 0.162573 1 N s 64 -0.152022 8 O s
678
Vector 10 Occ=2.000000E+00 E=-1.428660E+00 Symmetry=a'
679
MO Center= -7.9E-01, -1.4E+00, -5.0E-18, r^2= 2.2E+00
680
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
681
----- ------------ --------------- ----- ------------ ---------------
682
60 0.411999 7 O s 56 0.375587 7 O s
683
47 0.241387 6 C s 55 -0.174208 7 O s
686
Vector 11 Occ=2.000000E+00 E=-1.326222E+00 Symmetry=a'
687
MO Center= 3.5E-01, 8.3E-01, -1.4E-17, r^2= 2.4E+00
688
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
689
----- ------------ --------------- ----- ------------ ---------------
690
15 0.384693 2 N s 11 0.293704 2 N s
691
69 -0.246812 8 O s 65 -0.215044 8 O s
692
6 0.188954 1 N s 29 0.169045 4 C s
694
Vector 12 Occ=2.000000E+00 E=-1.253736E+00 Symmetry=a'
695
MO Center= -3.9E-01, 1.5E-01, -6.6E-19, r^2= 2.3E+00
696
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
697
----- ------------ --------------- ----- ------------ ---------------
698
6 0.444027 1 N s 2 0.342401 1 N s
699
15 -0.249300 2 N s 11 -0.204865 2 N s
700
1 -0.167554 1 N s 60 -0.162985 7 O s
703
Vector 13 Occ=2.000000E+00 E=-1.099183E+00 Symmetry=a'
704
MO Center= 9.6E-01, -4.0E-01, -4.2E-17, r^2= 2.2E+00
705
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
706
----- ------------ --------------- ----- ------------ ---------------
707
38 0.303278 5 C s 29 0.234545 4 C s
708
42 0.193022 5 C s 15 -0.183322 2 N s
709
33 0.164074 4 C s 37 -0.153217 5 C s
711
Vector 14 Occ=2.000000E+00 E=-9.407187E-01 Symmetry=a'
712
MO Center= 5.9E-01, 1.1E-01, 1.2E-16, r^2= 3.1E+00
713
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
714
----- ------------ --------------- ----- ------------ ---------------
715
12 0.248536 2 N px 29 0.220531 4 C s
716
21 -0.177288 3 C px 48 -0.158723 6 C px
719
Vector 15 Occ=2.000000E+00 E=-9.087184E-01 Symmetry=a'
720
MO Center= -2.1E-01, 9.6E-02, -2.9E-17, r^2= 2.9E+00
721
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
722
----- ------------ --------------- ----- ------------ ---------------
723
4 0.325266 1 N py 20 0.213699 3 C s
724
47 -0.207310 6 C s 8 0.192222 1 N py
725
22 -0.180268 3 C py 60 0.162820 7 O s
728
Vector 16 Occ=2.000000E+00 E=-8.122034E-01 Symmetry=a'
729
MO Center= 5.4E-01, 1.9E-01, -5.3E-17, r^2= 3.7E+00
730
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
731
----- ------------ --------------- ----- ------------ ---------------
732
13 0.318941 2 N py 17 0.218898 2 N py
733
3 -0.217675 1 N px 75 0.175077 10 H s
734
7 -0.155712 1 N px 38 0.154657 5 C s
736
Vector 17 Occ=2.000000E+00 E=-7.759884E-01 Symmetry=a'
737
MO Center= 3.3E-01, -8.2E-02, -5.4E-18, r^2= 3.3E+00
738
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
739
----- ------------ --------------- ----- ------------ ---------------
740
12 0.257116 2 N px 31 0.235048 4 C py
741
48 0.230058 6 C px 21 -0.229264 3 C px
742
39 -0.208075 5 C px 4 0.201157 1 N py
745
Vector 18 Occ=2.000000E+00 E=-7.191759E-01 Symmetry=a'
746
MO Center= 6.0E-01, 1.7E-01, -3.5E-17, r^2= 3.9E+00
747
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
748
----- ------------ --------------- ----- ------------ ---------------
749
30 0.329027 4 C px 3 0.316418 1 N px
750
77 0.213374 11 H s 7 0.212834 1 N px
751
73 -0.186448 9 H s 13 0.181370 2 N py
753
Vector 19 Occ=2.000000E+00 E=-6.769970E-01 Symmetry=a"
754
MO Center= -1.6E-01, 6.1E-01, -1.9E-17, r^2= 2.8E+00
755
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
756
----- ------------ --------------- ----- ------------ ---------------
757
23 0.283403 3 C pz 14 0.271899 2 N pz
758
5 0.268864 1 N pz 68 0.210588 8 O pz
759
18 0.187041 2 N pz 9 0.182668 1 N pz
762
Vector 20 Occ=2.000000E+00 E=-6.759061E-01 Symmetry=a'
763
MO Center= -2.7E-01, -3.5E-01, -1.4E-17, r^2= 5.6E+00
764
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
765
----- ------------ --------------- ----- ------------ ---------------
766
60 0.261423 7 O s 58 -0.227291 7 O py
767
57 -0.208206 7 O px 49 0.203950 6 C py
768
13 0.172868 2 N py 3 0.170536 1 N px
769
69 0.168876 8 O s 56 0.162581 7 O s
770
7 0.162463 1 N px 22 -0.158162 3 C py
772
Vector 21 Occ=2.000000E+00 E=-6.519601E-01 Symmetry=a'
773
MO Center= -1.3E-01, 1.0E+00, 3.8E-17, r^2= 5.0E+00
774
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
775
----- ------------ --------------- ----- ------------ ---------------
776
67 0.357372 8 O py 69 0.282442 8 O s
777
22 -0.235137 3 C py 40 -0.231818 5 C py
778
21 0.207881 3 C px 71 0.193679 8 O py
779
65 0.171450 8 O s 66 -0.163780 8 O px
781
Vector 22 Occ=2.000000E+00 E=-6.151901E-01 Symmetry=a'
782
MO Center= -2.1E-01, -1.1E+00, 4.3E-17, r^2= 4.6E+00
783
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
784
----- ------------ --------------- ----- ------------ ---------------
785
58 0.367945 7 O py 48 -0.218008 6 C px
786
49 -0.216009 6 C py 62 0.209677 7 O py
787
60 -0.208337 7 O s 31 -0.195678 4 C py
788
40 0.185835 5 C py 66 -0.164815 8 O px
790
Vector 23 Occ=2.000000E+00 E=-6.041835E-01 Symmetry=a'
791
MO Center= 5.8E-01, -7.7E-01, -1.1E-16, r^2= 4.4E+00
792
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
793
----- ------------ --------------- ----- ------------ ---------------
794
40 0.231467 5 C py 79 -0.227325 12 H s
795
48 0.211463 6 C px 39 -0.206884 5 C px
796
67 0.194763 8 O py 57 0.173438 7 O px
799
Vector 24 Occ=2.000000E+00 E=-5.774775E-01 Symmetry=a"
800
MO Center= -4.6E-01, -7.3E-01, -9.0E-17, r^2= 3.7E+00
801
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
802
----- ------------ --------------- ----- ------------ ---------------
803
59 0.351308 7 O pz 50 0.310241 6 C pz
804
63 0.236066 7 O pz 14 -0.221735 2 N pz
805
68 -0.187606 8 O pz 18 -0.173350 2 N pz
806
54 0.172926 6 C pz 5 0.161757 1 N pz
808
Vector 25 Occ=2.000000E+00 E=-5.292884E-01 Symmetry=a"
809
MO Center= 4.2E-01, 7.8E-01, 1.1E-17, r^2= 3.2E+00
810
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
811
----- ------------ --------------- ----- ------------ ---------------
812
14 0.327695 2 N pz 68 -0.287369 8 O pz
813
18 0.278263 2 N pz 32 0.263896 4 C pz
814
72 -0.206605 8 O pz 5 -0.200027 1 N pz
815
41 0.171514 5 C pz 23 -0.166042 3 C pz
816
36 0.159488 4 C pz 9 -0.154554 1 N pz
818
Vector 26 Occ=2.000000E+00 E=-4.812026E-01 Symmetry=a'
819
MO Center= -6.8E-01, 1.2E+00, -1.3E-17, r^2= 4.0E+00
820
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
821
----- ------------ --------------- ----- ------------ ---------------
822
66 0.473424 8 O px 6 0.416815 1 N s
823
70 0.315129 8 O px 15 -0.287802 2 N s
824
16 0.253745 2 N px 67 0.235573 8 O py
825
25 0.232123 3 C px 57 0.223394 7 O px
826
12 0.185197 2 N px 26 0.172902 3 C py
828
Vector 27 Occ=2.000000E+00 E=-4.468320E-01 Symmetry=a'
829
MO Center= -7.8E-01, -1.2E+00, 1.3E-18, r^2= 3.9E+00
830
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
831
----- ------------ --------------- ----- ------------ ---------------
832
57 0.444881 7 O px 8 -0.324578 1 N py
833
61 0.313377 7 O px 42 -0.305373 5 C s
834
58 -0.288914 7 O py 4 -0.216334 1 N py
835
52 0.213586 6 C px 43 0.213010 5 C px
836
66 -0.203152 8 O px 62 -0.201002 7 O py
838
Vector 28 Occ=2.000000E+00 E=-4.314588E-01 Symmetry=a"
839
MO Center= -9.9E-01, -2.6E-02, 2.4E-17, r^2= 3.5E+00
840
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
841
----- ------------ --------------- ----- ------------ ---------------
842
5 0.430927 1 N pz 9 0.426844 1 N pz
843
68 -0.325162 8 O pz 59 -0.318151 7 O pz
844
72 -0.262139 8 O pz 63 -0.251564 7 O pz
846
Vector 29 Occ=2.000000E+00 E=-3.668177E-01 Symmetry=a"
847
MO Center= 7.8E-01, -3.3E-01, 2.3E-17, r^2= 3.6E+00
848
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
849
----- ------------ --------------- ----- ------------ ---------------
850
41 0.364600 5 C pz 18 -0.342210 2 N pz
851
45 0.329833 5 C pz 14 -0.314501 2 N pz
852
32 0.225409 4 C pz 59 -0.215753 7 O pz
853
36 0.203106 4 C pz 63 -0.183365 7 O pz
854
68 0.182122 8 O pz 72 0.153129 8 O pz
856
Vector 30 Occ=0.000000E+00 E= 9.324948E-02 Symmetry=a"
857
MO Center= 7.6E-01, -6.2E-01, -2.7E-16, r^2= 3.4E+00
858
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
859
----- ------------ --------------- ----- ------------ ---------------
860
36 0.643362 4 C pz 45 -0.397337 5 C pz
861
32 0.384050 4 C pz 54 -0.318853 6 C pz
862
63 0.289624 7 O pz 18 -0.270444 2 N pz
863
50 -0.266329 6 C pz 9 0.242087 1 N pz
864
59 0.228798 7 O pz 41 -0.207204 5 C pz
866
Vector 31 Occ=0.000000E+00 E= 1.645355E-01 Symmetry=a"
867
MO Center= -3.6E-01, 5.2E-01, -3.0E-16, r^2= 3.6E+00
868
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
869
----- ------------ --------------- ----- ------------ ---------------
870
27 0.630381 3 C pz 23 0.467127 3 C pz
871
72 -0.422584 8 O pz 54 -0.390130 6 C pz
872
45 0.347349 5 C pz 68 -0.298126 8 O pz
873
50 -0.272470 6 C pz 63 0.262660 7 O pz
874
18 -0.258184 2 N pz 59 0.185987 7 O pz
876
Vector 32 Occ=0.000000E+00 E= 1.887850E-01 Symmetry=a'
877
MO Center= 1.8E+00, 1.2E+00, 8.4E-17, r^2= 5.1E+00
878
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
879
----- ------------ --------------- ----- ------------ ---------------
880
76 1.376035 10 H s 78 1.077465 11 H s
881
33 -0.946493 4 C s 15 -0.895864 2 N s
882
80 0.557962 12 H s 17 -0.532086 2 N py
883
34 -0.467587 4 C px 74 0.425238 9 H s
884
44 0.352945 5 C py 16 -0.277607 2 N px
886
Vector 33 Occ=0.000000E+00 E= 2.450592E-01 Symmetry=a'
887
MO Center= -1.3E+00, -1.2E-02, -8.0E-16, r^2= 6.0E+00
888
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
889
----- ------------ --------------- ----- ------------ ---------------
890
74 1.777236 9 H s 78 -1.018157 11 H s
891
7 0.933715 1 N px 6 -0.926855 1 N s
892
34 0.655650 4 C px 33 0.367369 4 C s
893
44 0.255349 5 C py 42 0.234720 5 C s
894
53 -0.226988 6 C py 3 0.212611 1 N px
896
Vector 34 Occ=0.000000E+00 E= 2.530534E-01 Symmetry=a'
897
MO Center= 1.8E+00, 4.4E-01, -7.2E-16, r^2= 6.6E+00
898
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
899
----- ------------ --------------- ----- ------------ ---------------
900
78 1.332788 11 H s 76 -1.268684 10 H s
901
42 -1.106362 5 C s 15 1.105114 2 N s
902
33 -1.073562 4 C s 80 0.982956 12 H s
903
34 -0.654690 4 C px 74 0.489430 9 H s
904
44 0.467217 5 C py 17 0.442381 2 N py
906
Vector 35 Occ=0.000000E+00 E= 2.960251E-01 Symmetry=a'
907
MO Center= 1.9E+00, -1.6E+00, 6.1E-17, r^2= 4.8E+00
908
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
909
----- ------------ --------------- ----- ------------ ---------------
910
80 2.246767 12 H s 78 -1.353074 11 H s
911
44 1.222477 5 C py 43 -1.109461 5 C px
912
34 1.028216 4 C px 42 -0.938402 5 C s
913
33 0.737550 4 C s 6 0.540164 1 N s
914
74 -0.437815 9 H s 51 -0.352947 6 C s
916
Vector 36 Occ=0.000000E+00 E= 3.040471E-01 Symmetry=a"
917
MO Center= 1.4E-01, -4.1E-01, 1.3E-15, r^2= 3.8E+00
918
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
919
----- ------------ --------------- ----- ------------ ---------------
920
54 0.700217 6 C pz 45 -0.665371 5 C pz
921
36 0.557280 4 C pz 27 0.517815 3 C pz
922
9 -0.439858 1 N pz 50 0.386066 6 C pz
923
18 -0.372456 2 N pz 63 -0.345226 7 O pz
924
23 0.294671 3 C pz 41 -0.270302 5 C pz
926
Vector 37 Occ=0.000000E+00 E= 3.630512E-01 Symmetry=a'
927
MO Center= 1.2E+00, 3.0E-02, 9.8E-17, r^2= 3.9E+00
928
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
929
----- ------------ --------------- ----- ------------ ---------------
930
15 1.758012 2 N s 51 1.698214 6 C s
931
35 -1.391849 4 C py 42 -1.358929 5 C s
932
17 -1.287728 2 N py 33 -1.076072 4 C s
933
24 -1.031804 3 C s 34 0.907358 4 C px
934
76 0.883216 10 H s 43 0.554315 5 C px
936
Vector 38 Occ=0.000000E+00 E= 3.893612E-01 Symmetry=a'
937
MO Center= -4.8E-01, 3.6E-01, 1.7E-17, r^2= 3.6E+00
938
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
939
----- ------------ --------------- ----- ------------ ---------------
940
24 2.745281 3 C s 51 1.725720 6 C s
941
6 -1.412596 1 N s 69 -1.132814 8 O s
942
33 -0.812323 4 C s 7 -0.643782 1 N px
943
60 -0.601749 7 O s 71 0.590499 8 O py
944
43 0.570562 5 C px 15 -0.548843 2 N s
946
Vector 39 Occ=0.000000E+00 E= 4.180711E-01 Symmetry=a'
947
MO Center= -1.4E-01, -1.2E+00, -2.2E-16, r^2= 4.5E+00
948
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
949
----- ------------ --------------- ----- ------------ ---------------
950
53 1.838679 6 C py 60 1.800181 7 O s
951
52 1.753598 6 C px 43 1.701284 5 C px
952
35 1.230557 4 C py 26 0.745198 3 C py
953
69 -0.624190 8 O s 62 0.602345 7 O py
954
16 -0.469585 2 N px 51 0.439096 6 C s
956
Vector 40 Occ=0.000000E+00 E= 4.379474E-01 Symmetry=a'
957
MO Center= 3.2E-01, 6.6E-01, -1.9E-18, r^2= 4.6E+00
958
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
959
----- ------------ --------------- ----- ------------ ---------------
960
33 2.064997 4 C s 26 1.981207 3 C py
961
44 -1.521615 5 C py 25 -1.420177 3 C px
962
24 -1.413122 3 C s 69 -1.366008 8 O s
963
16 -1.130306 2 N px 34 -1.120285 4 C px
964
7 0.820206 1 N px 8 0.808360 1 N py
966
Vector 41 Occ=0.000000E+00 E= 4.960987E-01 Symmetry=a'
967
MO Center= 4.5E-02, 2.3E-01, 3.1E-16, r^2= 5.1E+00
968
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
969
----- ------------ --------------- ----- ------------ ---------------
970
24 2.781828 3 C s 51 -2.002589 6 C s
971
42 -1.915289 5 C s 35 -1.869586 4 C py
972
69 -1.661392 8 O s 26 1.347872 3 C py
973
6 1.317593 1 N s 52 1.300699 6 C px
974
8 -1.250653 1 N py 16 1.161436 2 N px
976
Vector 42 Occ=0.000000E+00 E= 5.359650E-01 Symmetry=a'
977
MO Center= 2.3E-01, -1.4E-01, 3.4E-17, r^2= 4.9E+00
978
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
979
----- ------------ --------------- ----- ------------ ---------------
980
33 2.153999 4 C s 6 -2.066094 1 N s
981
51 -2.018209 6 C s 53 1.858833 6 C py
982
44 -1.730297 5 C py 60 1.663987 7 O s
983
35 -1.634750 4 C py 26 -1.545566 3 C py
984
24 1.466784 3 C s 42 -1.396219 5 C s
989
x = -0.06492752 y = -0.00044477 z = 0.00000000
991
moments of inertia (a.u.)
993
892.471327895644 0.000000000000 0.000000000000
994
0.000000000000 461.966741462078 0.000000000000
995
0.000000000000 0.000000000000 1354.438069357721
997
Mulliken analysis of the total density
998
--------------------------------------
1000
Atom Charge Shell Charges
1001
----------- ------ -------------------------------------------------------
1002
1 N 7 8.03 2.00 0.74 2.55 0.98 1.76
1003
2 N 7 7.99 2.00 0.74 2.56 0.97 1.73
1004
3 C 6 4.93 2.00 0.75 1.94 0.01 0.24
1005
4 C 6 5.74 2.00 0.72 1.98 0.35 0.70
1006
5 C 6 6.35 2.00 0.68 2.08 0.54 1.07
1007
6 C 6 5.19 2.00 0.74 1.93 0.18 0.34
1008
7 O 8 8.57 2.00 0.91 2.85 1.06 1.75
1009
8 O 8 8.56 2.00 0.91 2.86 1.05 1.74
1010
9 H 1 0.57 0.49 0.08
1011
10 H 1 0.58 0.49 0.08
1012
11 H 1 0.74 0.53 0.21
1013
12 H 1 0.75 0.52 0.23
1015
Multipole analysis of the density wrt the origin
1016
------------------------------------------------
1018
L x y z total open nuclear
1019
- - - - ----- ---- -------
1020
0 0 0 0 0.000000 0.000000 58.000000
1022
1 1 0 0 1.975620 0.000000 0.000000
1023
1 0 1 0 0.498858 0.000000 0.000000
1024
1 0 0 1 0.000000 0.000000 0.000000
1026
2 2 0 0 -28.561394 0.000000 260.579374
1027
2 1 1 0 1.797610 0.000000 -0.217199
1028
2 1 0 1 0.000000 0.000000 0.000000
1029
2 0 2 0 -45.629482 0.000000 461.850471
1030
2 0 1 1 0.000000 0.000000 0.000000
1031
2 0 0 2 -34.805003 0.000000 0.000000
1034
Parallel integral file used 66 records with 0 large values
1036
NWChem Extensible Many-Electron Theory Module
1037
---------------------------------------------
1039
======================================================
1040
This portion of the program was automatically
1041
generated by a Tensor Contraction Engine (TCE).
1042
The development of this portion of the program
1043
and TCE was supported by US Department of Energy,
1044
Office of Science, Office of Basic Energy Science.
1045
TCE is a product of Battelle and PNNL.
1046
Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
1047
======================================================
1054
Number of processors : 8
1055
Wavefunction type : Restricted Hartree-Fock
1056
No. of electrons : 58
1057
Alpha electrons : 29
1059
No. of orbitals : 160
1062
Alpha frozen cores : 8
1063
Beta frozen cores : 8
1064
Alpha frozen virtuals : 0
1065
Beta frozen virtuals : 0
1066
Spin multiplicity : singlet
1067
Number of AO functions : 80
1068
Number of AO shells : 48
1069
Use of symmetry is : on
1070
Symmetry adaption is : on
1071
Schwarz screening : 0.10E-09
1073
Correlation Information
1074
-----------------------
1075
Calculation type : Coupled-cluster singles & doubles w/ perturbation
1076
Perturbative correction : completely renormalized EOMCCSD(T)
1077
Max iterations : 100
1078
Residual threshold : 0.10E-04
1079
T(0) DIIS level shift : 0.00E+00
1080
L(0) DIIS level shift : 0.00E+00
1081
T(1) DIIS level shift : 0.00E+00
1082
L(1) DIIS level shift : 0.00E+00
1083
T(R) DIIS level shift : 0.00E+00
1084
T(I) DIIS level shift : 0.00E+00
1085
CC-T/L Amplitude update : 5-th order DIIS
1086
No. of excited states : 1
1088
Target symmetry : none
1089
Symmetry restriction : off
1090
Dipole & oscillator str : off
1091
I/O scheme : Global Array Library
1095
Available GA space size is 209708800 doubles
1096
Available MA space size is 26187216 doubles
1098
Maximum block size supplied by input
1099
Maximum block size 15 doubles
1103
Block Spin Irrep Size Offset Alpha
1104
-------------------------------------------------
1105
1 alpha a' 8 doubles 0 1
1106
2 alpha a' 8 doubles 8 2
1107
3 alpha a" 5 doubles 16 3
1108
4 beta a' 8 doubles 21 1
1109
5 beta a' 8 doubles 29 2
1110
6 beta a" 5 doubles 37 3
1111
7 alpha a' 13 doubles 42 7
1112
8 alpha a' 13 doubles 55 8
1113
9 alpha a' 14 doubles 68 9
1114
10 alpha a" 11 doubles 82 10
1115
11 beta a' 13 doubles 93 7
1116
12 beta a' 13 doubles 106 8
1117
13 beta a' 14 doubles 119 9
1118
14 beta a" 11 doubles 133 10
1120
Global array virtual files algorithm will be used
1122
Parallel file system coherency ......... OK
1124
Integral file = ./tce_eomccsd_eomsol2.aoints.0
1125
Record size in doubles = 65536 No. of integs per rec = 43688
1126
Max. records in memory = 15 Max. records in file = 169380
1127
No. of bits per label = 8 No. of bits per value = 64
1130
#quartets = 5.882E+05 #integrals = 2.648E+06 #direct = 0.0% #cached =100.0%
1133
File balance: exchanges= 0 moved= 0 time= 0.0
1136
Fock matrix recomputed
1137
1-e file size = 3392
1138
1-e file name = ./tce_eomccsd_eomsol
1139
Cpu & wall time / sec 0.8 0.8
1140
4-electron integrals stored in orbital form
1142
v2 file size = 2799373
1143
4-index algorithm nr. 13 is used
1146
Cpu & wall time / sec 6.6 6.6
1152
T1-number-of-tasks 7
1155
t1 file name = ./tce_eomccsd_eomsol
1156
t1 file handle = -998
1157
T2-number-of-boxes 108
1159
t2 file size = 917397
1160
t2 file name = ./tce_eomccsd_eomsol
1161
t2 file handle = -996
1164
-----------------------------------------------------------------
1165
Iter Residuum Correlation Cpu Wall V2*C2
1166
-----------------------------------------------------------------
1167
1 0.2099089631348 -0.7921802240875 2.1 2.2 0.2
1168
2 0.0717319085114 -0.7916520259120 2.1 2.2 0.2
1169
3 0.0287190329762 -0.8107015811901 2.1 2.2 0.2
1170
4 0.0135304146893 -0.8135278784826 2.1 2.2 0.2
1171
5 0.0063743337158 -0.8161061011118 2.1 2.2 0.2
1172
MICROCYCLE DIIS UPDATE: 5 5
1173
6 0.0018426379151 -0.8174692146905 2.1 2.3 0.2
1174
7 0.0009521815020 -0.8175505122673 2.1 2.2 0.2
1175
8 0.0005276293810 -0.8175601934691 2.0 2.3 0.2
1176
9 0.0003363560599 -0.8175690652868 2.0 2.3 0.2
1177
10 0.0002022530066 -0.8175825445211 2.1 2.3 0.2
1178
MICROCYCLE DIIS UPDATE: 10 5
1179
11 0.0000609557864 -0.8175951141816 2.0 2.3 0.2
1180
12 0.0000307015868 -0.8175968024004 2.1 2.3 0.2
1181
13 0.0000202458812 -0.8175969209773 2.0 2.3 0.2
1182
14 0.0000125441387 -0.8175972075522 2.1 2.3 0.2
1183
15 0.0000085587578 -0.8175970276682 2.1 2.3 0.2
1184
-----------------------------------------------------------------
1185
Iterations converged
1186
CCSD correlation energy / hartree = -0.817597027668158
1187
CCSD total energy / hartree = -413.096219311423567
1189
Singles contributions
1191
Doubles contributions
1193
Ground-state symmetry is a'
1195
=========================================
1196
Excited-state calculation ( a' symmetry)
1197
=========================================
1198
Dim. of EOMCC iter. space 500
1202
x2 file size = 917397
1203
EOMCCSD SOLVER TYPE 2
1205
CIS-like initial guess for EOM-CCSD iterations
1206
--------------------------------------------------------------
1207
Residuum Omega / hartree Omega / eV Cpu Wall
1208
--------------------------------------------------------------
1210
No. of initial right vectors 1
1212
Iteration 1 using 1 trial vectors
1213
0.1770840991908 0.2841342035505 7.73169 0.0 0.1
1215
Iteration 2 using 2 trial vectors
1216
0.0467088266395 0.2527641478303 6.87807 0.0 0.0
1218
Iteration 3 using 3 trial vectors
1219
0.0171664321485 0.2494594101026 6.78814 0.0 0.0
1221
Iteration 4 using 4 trial vectors
1222
0.0087181503703 0.2490522977891 6.77706 0.0 0.0
1224
Iteration 5 using 5 trial vectors
1225
0.0037983335021 0.2489364340972 6.77391 0.0 0.0
1227
Iteration 6 using 6 trial vectors
1228
0.0025329474168 0.2489027376765 6.77299 0.0 0.0
1230
Iteration 7 using 7 trial vectors
1231
0.0010206612644 0.2488943601914 6.77276 0.0 0.0
1233
Iteration 8 using 8 trial vectors
1234
0.0005272785079 0.2488924128285 6.77271 0.0 0.0
1236
Iteration 9 using 9 trial vectors
1237
0.0002862521677 0.2488918449290 6.77269 0.0 0.0
1239
Iteration 10 using 10 trial vectors
1240
0.0001716727729 0.2488916964796 6.77269 0.0 0.1
1242
Iteration 11 using 11 trial vectors
1243
0.0000867302487 0.2488916528494 6.77269 0.1 0.1
1245
Iteration 12 using 12 trial vectors
1246
0.0000323879301 0.2488916431375 6.77269 0.1 0.1
1248
Iteration 13 using 13 trial vectors
1249
0.0000158354737 0.2488916413566 6.77269 0.1 0.1
1251
Iteration 14 using 14 trial vectors
1252
0.0000069040818 0.2488916409832 6.77269 0.0 0.1
1253
--------------------------------------------------------------
1254
Iterations converged
1255
INITIAL STARTS -----
1257
Singles contributions
1258
30a" (alpha) --- 29a" (alpha) 0.9668566196
1259
31a" (alpha) --- 25a" (alpha) 0.1139140115
1261
INITIAL STARTS -----
1263
EOM-CCSD right-hand side iterations
1264
--------------------------------------------------------------
1265
Residuum Omega / hartree Omega / eV Cpu Wall
1266
--------------------------------------------------------------
1269
0.4141762057886 0.3479699461794 9.46875 4.0 4.3
1272
0.1035866461163 0.2363735327359 6.43205 3.0 3.3
1275
0.0704379366626 0.2248119537856 6.11745 3.1 3.5
1278
0.0352636256480 0.2211377260836 6.01747 3.3 3.7
1281
0.0209217117324 0.2198115857397 5.98138 2.8 3.0
1284
0.0116507693942 0.2194877919943 5.97257 3.0 3.3
1287
0.0093866170937 0.2191492830322 5.96336 3.1 3.5
1290
0.0051447303637 0.2190300555047 5.96011 3.2 3.6
1293
0.0035879893944 0.2191032672685 5.96211 2.8 3.0
1296
0.0019859956660 0.2190652979287 5.96107 2.9 3.2
1299
0.0021439891819 0.2190567234177 5.96084 3.0 3.4
1302
0.0014127231309 0.2190957237966 5.96190 3.2 3.6
1305
0.0012741942951 0.2190850827010 5.96161 2.7 3.0
1308
0.0006258545243 0.2190801343620 5.96148 2.9 3.2
1311
0.0006466132598 0.2190729448089 5.96128 3.0 3.5
1314
0.0004341432286 0.2190680838912 5.96115 3.2 3.7
1317
0.0005004709039 0.2190737783172 5.96130 2.8 3.0
1320
0.0002496179460 0.2190719491061 5.96125 3.0 3.2
1323
0.0002428389735 0.2190715330060 5.96124 3.1 3.5
1326
0.0001657827506 0.2190756726310 5.96135 3.1 3.6
1329
0.0001843621737 0.2190756081171 5.96135 2.8 3.0
1332
0.0000965774542 0.2190745094326 5.96132 2.9 3.2
1335
0.0001006179841 0.2190736679595 5.96130 2.9 3.5
1338
0.0000687676121 0.2190733012237 5.96129 3.0 3.7
1341
0.0000798489223 0.2190738727626 5.96131 2.8 3.0
1344
0.0000402024655 0.2190738504087 5.96131 2.8 3.2
1347
0.0000377943363 0.2190737920258 5.96130 3.0 3.4
1350
0.0000249889021 0.2190743237076 5.96132 2.9 3.6
1353
0.0000281641135 0.2190744295923 5.96132 2.7 3.0
1356
0.0000153174224 0.2190742060001 5.96131 2.9 3.2
1359
0.0000160720711 0.2190740896460 5.96131 2.9 3.4
1362
0.0000112513432 0.2190740731118 5.96131 3.0 3.7
1365
0.0000130750945 0.2190741259938 5.96131 2.7 3.0
1368
0.0000065355194 0.2190741464246 5.96131 2.9 3.3
1371
Singles contributions
1372
30a" (alpha) --- 25a" (alpha) 0.1071183721
1373
30a" (alpha) --- 29a" (alpha) -0.6298917283
1374
31a" (alpha) --- 28a" (alpha) 0.1164806729
1376
Doubles contributions
1378
CR-EOMCCSD(T) Intermediates cpu wall time 8.2 8.6
1379
cr_N i1_1 nr of boxes 148
1380
cr_N i1_2 nr of boxes 264
1381
creom_N i2_1 nr of boxes 148
1382
creom_N i2_2 nr of boxes 264
1383
creom_N i2_3 nr of boxes 148
1384
creom_N i2_4 nr of boxes 264
1387
CR-EOMCCSD(T) triples loop cpu wall 77.7 77.7
1389
CR-EOMCCSD(T)IA total energy / hartree = -412.885281813106076
1390
delta-CR-EOMCCSD(T),IA excitation energy (eV) = 5.73990
1393
=========================================
1394
Excited-state calculation ( a" symmetry)
1395
=========================================
1396
Dim. of EOMCC iter. space 500
1400
x2 file size = 713160
1401
EOMCCSD SOLVER TYPE 2
1403
CIS-like initial guess for EOM-CCSD iterations
1404
--------------------------------------------------------------
1405
Residuum Omega / hartree Omega / eV Cpu Wall
1406
--------------------------------------------------------------
1408
No. of initial right vectors 1
1410
Iteration 1 using 1 trial vectors
1411
0.1126973247252 0.3016030657546 8.20704 0.0 0.0
1413
Iteration 2 using 2 trial vectors
1414
0.0634147018678 0.2342761846467 6.37498 0.0 0.0
1416
Iteration 3 using 3 trial vectors
1417
0.0239367716777 0.2246796500930 6.11385 0.0 0.0
1419
Iteration 4 using 4 trial vectors
1420
0.0095372644695 0.2235546915349 6.08324 0.0 0.0
1422
Iteration 5 using 5 trial vectors
1423
0.0077949454197 0.2232799870952 6.07576 0.0 0.0
1425
Iteration 6 using 6 trial vectors
1426
0.0049254593340 0.2231092881270 6.07112 0.0 0.0
1428
Iteration 7 using 7 trial vectors
1429
0.0034030043626 0.2230381085599 6.06918 0.0 0.0
1431
Iteration 8 using 8 trial vectors
1432
0.0011905901032 0.2230197424333 6.06868 0.0 0.0
1434
Iteration 9 using 9 trial vectors
1435
0.0003894171807 0.2230177584410 6.06862 0.0 0.0
1437
Iteration 10 using 10 trial vectors
1438
0.0001353739508 0.2230175319977 6.06862 0.0 0.0
1440
Iteration 11 using 11 trial vectors
1441
0.0000658382811 0.2230175011235 6.06862 0.0 0.0
1443
Iteration 12 using 12 trial vectors
1444
0.0000225890585 0.2230174936793 6.06862 0.0 0.1
1446
Iteration 13 using 13 trial vectors
1447
0.0000064509295 0.2230174930423 6.06862 0.0 0.0
1448
--------------------------------------------------------------
1449
Iterations converged
1450
INITIAL STARTS -----
1452
Singles contributions
1453
30a" (alpha) --- 26a' (alpha) -0.2911287692
1454
30a" (alpha) --- 27a' (alpha) -0.7641070538
1455
31a" (alpha) --- 26a' (alpha) -0.1323731108
1456
31a" (alpha) --- 27a' (alpha) -0.4122203968
1457
36a" (alpha) --- 26a' (alpha) 0.1269817705
1458
36a" (alpha) --- 27a' (alpha) 0.3142731992
1460
INITIAL STARTS -----
1462
EOM-CCSD right-hand side iterations
1463
--------------------------------------------------------------
1464
Residuum Omega / hartree Omega / eV Cpu Wall
1465
--------------------------------------------------------------
1468
0.4499587169504 0.3273257770945 8.90699 3.1 3.5
1471
0.1048462430730 0.2014310125154 5.48122 2.2 2.5
1474
0.0583120673169 0.1931827439966 5.25677 2.3 2.6
1477
0.0262387933813 0.1912844507570 5.20512 2.4 2.8
1480
0.0221149252335 0.1903219015404 5.17892 2.1 2.3
1483
0.0110274200558 0.1899379161831 5.16848 2.2 2.5
1486
0.0103235771151 0.1896766036386 5.16137 2.4 2.7
1489
0.0067340390467 0.1895417533172 5.15770 2.4 2.8
1492
0.0037401500534 0.1896198859494 5.15982 2.1 2.3
1495
0.0016201754261 0.1895554971651 5.15807 2.3 2.5
1498
0.0016245208162 0.1895785598964 5.15870 2.2 2.6
1501
0.0013917658599 0.1895914307343 5.15905 2.4 2.8
1504
0.0011667467129 0.1895697124568 5.15846 2.1 2.3
1507
0.0005234744288 0.1895754674316 5.15861 2.2 2.5
1510
0.0003679236482 0.1895695711243 5.15845 2.3 2.6
1513
0.0002412808457 0.1895670311532 5.15838 2.4 2.8
1516
0.0002481282962 0.1895712283898 5.15850 2.0 2.3
1519
0.0001292304654 0.1895684871900 5.15842 2.2 2.5
1522
0.0001376674505 0.1895701563646 5.15847 2.3 2.6
1525
0.0001017127382 0.1895710486001 5.15849 2.4 2.8
1528
0.0000866646213 0.1895696309826 5.15845 2.1 2.3
1531
0.0000436964517 0.1895702964668 5.15847 2.2 2.5
1534
0.0000330539270 0.1895698833794 5.15846 2.3 2.7
1537
0.0000199319687 0.1895697308452 5.15846 2.3 2.8
1540
0.0000201079478 0.1895700166907 5.15846 2.1 2.3
1543
0.0000113351213 0.1895698302150 5.15846 2.3 2.5
1546
0.0000123492852 0.1895699490964 5.15846 2.3 2.6
1549
0.0000084168286 0.1895700074075 5.15846 2.4 2.8
1552
Singles contributions
1553
30a" (alpha) --- 26a' (alpha) -0.1712187835
1554
30a" (alpha) --- 27a' (alpha) -0.5808258162
1555
31a" (alpha) --- 27a' (alpha) -0.2093494737
1556
36a" (alpha) --- 27a' (alpha) 0.1469247508
1558
Doubles contributions
1560
CR-EOMCCSD(T) Intermediates cpu wall time 5.2 5.5
1561
creom_N i2_1 nr of boxes 140
1562
creom_N i2_2 nr of boxes 240
1563
creom_N i2_3 nr of boxes 148
1564
creom_N i2_4 nr of boxes 264
1567
CR-EOMCCSD(T) triples loop cpu wall 36.7 36.8
1569
CR-EOMCCSD(T)IA total energy / hartree = -412.909120563202634
1570
delta-CR-EOMCCSD(T),IA excitation energy (eV) = 5.09122
1573
Parallel integral file used 66 records with 0 large values
1576
Task times cpu: 376.0s wall: 410.9s
1583
Summary of allocated global arrays
1584
-----------------------------------
1585
No active global arrays
1589
GA Statistics for process 0
1590
------------------------------
1592
create destroy get put acc scatter gather read&inc
1593
calls: 2921 2921 6.66e+05 3382 8.21e+04 0 0 0
1594
number of processes/call 1.09e+00 1.50e+00 1.11e+00 0.00e+00 0.00e+00
1595
bytes total: 4.79e+10 3.85e+08 5.06e+09 0.00e+00 0.00e+00 0.00e+00
1596
bytes remote: 3.90e+10 3.32e+08 4.37e+09 0.00e+00 0.00e+00 0.00e+00
1597
Max memory consumed for GA by this process: 24515784 bytes
1599
MA_summarize_allocated_blocks: starting scan ...
1600
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
1601
MA usage statistics:
1603
allocation statistics:
1606
current number of blocks 0 0
1607
maximum number of blocks 18 47
1608
current total bytes 0 0
1609
maximum total bytes 8079688 36462616
1610
maximum total K-bytes 8080 36463
1611
maximum total M-bytes 9 37
1618
Please use the following acknowledgement where appropriate
1619
for results obtained with NWChem:
1621
High Performance Computational Chemistry Group, "NWChem, A
1622
Computational Chemistry Package for Parallel Computers,
1623
Version 5.1.1" (2008), Pacific Northwest National Laboratory,
1624
Richland, Washington 99352-0999, USA.
1630
Please use the following citation when publishing results
1631
obtained with NWChem:
1633
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
1634
M. Valiev, H. J. J. Van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
1635
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
1636
R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
1637
M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu,
1638
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
1639
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
1640
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
1641
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
1642
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
1643
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
1644
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
1645
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe,
1646
A. Wong, and Z. Zhang,
1647
"NWChem, A Computational Chemistry Package for Parallel Computers,
1648
Version 5.1.1" (2008),
1649
Pacific Northwest National Laboratory,
1650
Richland, Washington 99352-0999, USA.
1654
Total times cpu: 376.0s wall: 411.4s
added
removed
QA/tests/tce_eomsd_eomsol2/tce_eomccsd_eomsol2.out
