6
Northwest Computational Chemistry Package (NWChem) 5.1
6
ARMCI configured for 2 cluster nodes. Network protocol is 'OpenIB Verbs API'.
7
All connections between all procs tested: SUCCESS
8
argument 1 = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/pkzb/pkzb.nw
12
============================== echo of input deck ==============================
14
title "Test PKZB functional"
19
H -1.62522691 0.82336660 -0.41716581
20
N -1.18023841 -0.07061179 -0.42251903
21
C 0.19940157 0.03911263 -0.37821942
22
H 0.77252807 -0.11338046 -1.30706692
23
F 0.87977314 -0.05004215 0.77235361
57
================================================================================
64
Northwest Computational Chemistry Package (NWChem) 6.0
7
65
------------------------------------------------------
10
68
Environmental Molecular Sciences Laboratory
11
69
Pacific Northwest National Laboratory
18
COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999
19
2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008
20
Pacific Northwest National Laboratory,
21
Battelle Memorial Institute.
23
>>> All Rights Reserved <<<
29
This material was prepared as an account of work sponsored
30
by an agency of the United States Government. Neither the
31
United States Government nor the United States Department
32
of Energy, nor Battelle, nor any of their employees, MAKES
33
ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
34
LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
35
OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
36
SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
37
WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
43
This software (including any documentation) is being made
44
available to you for your internal use only, solely for use
45
in performance of work directly for the U.S. Federal
46
Government or work under contracts with the U.S. Department
47
of Energy or other U.S. Federal Government agencies. This
48
software is a version which has not yet been evaluated and
49
cleared for commercialization. Adherence to this notice
50
may be necessary for the author, Battelle Memorial
51
Institute, to successfully assert copyright in and
52
commercialize this software. This software is not intended
53
for duplication or distribution to third parties without
54
the permission of the Manager of Software Products at
55
Pacific Northwest National Laboratory, Richland,
72
Copyright (c) 1994-2010
73
Pacific Northwest National Laboratory
74
Battelle Memorial Institute
76
NWChem is an open-source computational chemistry package
77
distributed under the terms of the
78
Educational Community License (ECL) 2.0
79
A copy of the license is included with this distribution
80
in the LICENSE.TXT file
62
This software and its documentation were produced with
63
Government support under Contract Number DE-AC05-76RL01830
64
awarded by the United States Department of Energy. The
65
Government retains a paid-up non-exclusive, irrevocable
66
worldwide license to reproduce, prepare derivative works,
67
perform publicly and display publicly by or for the
68
Government, including the right to distribute to other
69
Government contractors.
85
This software and its documentation were developed at the
86
EMSL at Pacific Northwest National Laboratory, a multiprogram
87
national laboratory, operated for the U.S. Department of Energy
88
by Battelle under Contract Number DE-AC05-76RL01830. Support
89
for this work was provided by the Department of Energy Office
90
of Biological and Environmental Research, Office of Basic
91
Energy Sciences, and the Office of Advanced Scientific Computing.
76
program = ../../../bin/LINUX64/nwchem
77
date = Tue Dec 2 13:52:11 2008
98
program = /scratch/nwchem
99
date = Fri Oct 29 11:39:53 2010
79
compiled = Tue_Dec_02_11:29:50_2008
80
source = /home/niri/nwchem/nwchem-dev
81
nwchem branch = Development
101
compiled = Thu_Oct_28_07:10:53_2010
102
source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/
104
input = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/pkzb/pkzb.nw
84
106
data base = ./pkzb.db
91
113
Memory information
92
114
------------------
94
heap = 13107201 doubles = 100.0 Mbytes
95
stack = 13107201 doubles = 100.0 Mbytes
96
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
97
total = 52428802 doubles = 400.0 Mbytes
116
heap = 104857601 doubles = 800.0 Mbytes
117
stack = 104857601 doubles = 800.0 Mbytes
118
global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack)
119
total = 419430402 doubles = 3200.0 Mbytes
102
124
Directory information
103
125
---------------------
111
133
NWChem Input Module
112
134
-------------------
115
137
Test PKZB functional
116
138
--------------------
421
445
Grid_pts file = ./pkzb.gridpts.0
422
446
Record size in doubles = 12289 No. of grid_pts per rec = 3070
423
Max. records in memory = 67 Max. recs in file = 153477
447
Max. records in memory = 34 Max. recs in file = 903273
426
450
Memory utilization after 1st SCF pass:
427
Heap Space remaining (MW): 11.82 11822714
428
Stack Space remaining (MW): 13.11 13106808
451
Heap Space remaining (MW): 104.18 104175259
452
Stack Space remaining (MW): 104.86 104857208
430
454
convergence iter energy DeltaE RMS-Dens Diis-err time
431
455
---------------- ----- ----------------- --------- --------- --------- ------
432
d= 0,ls=0.0,diis 1 -193.2846134300 -2.59D+02 5.54D-02 1.25D+00 2.6
433
d= 0,ls=0.0,diis 2 -191.8737527379 1.41D+00 4.97D-02 1.18D+01 4.8
434
d= 0,ls=0.0,diis 3 -193.3673003413 -1.49D+00 1.26D-02 7.91D-01 7.1
435
d= 0,ls=0.0,diis 4 -193.4402313171 -7.29D-02 2.33D-03 7.46D-02 9.3
436
d= 0,ls=0.0,diis 5 -193.4469318622 -6.70D-03 4.95D-04 9.64D-04 11.6
437
d= 0,ls=0.0,diis 6 -193.4470653641 -1.34D-04 8.23D-05 1.90D-05 13.8
438
d= 0,ls=0.0,diis 7 -193.4470673422 -1.98D-06 3.04D-05 3.15D-06 16.1
439
d= 0,ls=0.0,diis 8 -193.4470677873 -4.45D-07 4.05D-06 4.56D-08 18.4
442
Total DFT energy = -193.447067787350
443
One electron energy = -395.187286765337
444
Coulomb energy = 159.358936454578
445
Exchange-Corr. energy = -23.033505271503
456
d= 0,ls=0.0,diis 1 -193.2846135020 -2.59D+02 5.54D-02 1.25D+00 1.8
457
d= 0,ls=0.0,diis 2 -191.8737569718 1.41D+00 4.97D-02 1.18D+01 2.9
458
d= 0,ls=0.0,diis 3 -193.3673004220 -1.49D+00 1.26D-02 7.91D-01 3.9
459
d= 0,ls=0.0,diis 4 -193.4402313169 -7.29D-02 2.33D-03 7.46D-02 4.9
460
d= 0,ls=0.0,diis 5 -193.4469318515 -6.70D-03 4.95D-04 9.64D-04 5.9
461
d= 0,ls=0.0,diis 6 -193.4470653491 -1.33D-04 8.23D-05 1.90D-05 6.9
462
d= 0,ls=0.0,diis 7 -193.4470673272 -1.98D-06 3.04D-05 3.15D-06 7.9
463
d= 0,ls=0.0,diis 8 -193.4470677724 -4.45D-07 4.05D-06 4.56D-08 9.0
466
Total DFT energy = -193.447067772358
467
One electron energy = -395.187286699507
468
Coulomb energy = 159.358936401315
469
Exchange-Corr. energy = -23.033505269077
446
470
Nuclear repulsion energy = 65.414787794912
448
Numeric. integr. density = 24.000000016207
450
Total iterative time = 18.3s
472
Numeric. integr. density = 24.000000006206
474
Total iterative time = 8.2s
454
478
DFT Final Molecular Orbital Analysis
455
479
------------------------------------
457
481
Vector 2 Occ=2.000000D+00 E=-1.398368D+01
458
482
MO Center= 2.4D-01, -1.2D+00, -9.8D-02, r^2= 2.0D-02
459
483
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
460
484
----- ------------ --------------- ----- ------------ ---------------
463
487
Vector 3 Occ=2.000000D+00 E=-1.006784D+01
464
488
MO Center= -4.3D-01, -2.1D-02, 3.4D-02, r^2= 2.8D-02
465
489
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
466
490
----- ------------ --------------- ----- ------------ ---------------
467
491
18 -0.993942 3 C s
469
493
Vector 4 Occ=2.000000D+00 E=-1.163795D+00
470
494
MO Center= 1.3D-01, 9.9D-01, -1.2D-02, r^2= 4.1D-01
471
495
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
472
496
----- ------------ --------------- ----- ------------ ---------------
473
497
36 -0.505297 5 F s 40 -0.431399 5 F s
474
498
35 0.219317 5 F s
476
500
Vector 5 Occ=2.000000D+00 E=-7.839885D-01
477
501
MO Center= 3.2D-02, -8.3D-01, 6.9D-02, r^2= 9.5D-01
478
502
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
479
503
----- ------------ --------------- ----- ------------ ---------------
480
504
4 0.363460 2 N s 8 0.351218 2 N s
481
505
19 0.236386 3 C s 3 -0.174296 2 N s
483
507
Vector 6 Occ=2.000000D+00 E=-5.929262D-01
484
508
MO Center= -2.0D-01, 1.7D-01, 3.6D-02, r^2= 2.0D+00
485
509
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
784
809
Grid_pts file = ./pkzb.gridpts.0
785
810
Record size in doubles = 12289 No. of grid_pts per rec = 3070
786
Max. records in memory = 67 Max. recs in file = 153447
811
Max. records in memory = 34 Max. recs in file = 903252
789
814
Memory utilization after 1st SCF pass:
790
Heap Space remaining (MW): 11.82 11822690
791
Stack Space remaining (MW): 13.11 13106636
815
Heap Space remaining (MW): 104.18 104175235
816
Stack Space remaining (MW): 104.86 104857036
793
818
convergence iter energy DeltaE RMS-Dens Diis-err time
794
819
---------------- ----- ----------------- --------- --------- --------- ------
795
d= 0,ls=0.0,diis 1 -193.2846131682 -2.59D+02 2.77D-02 3.12D-01 22.6
820
d= 0,ls=0.0,diis 1 -193.2846131265 -2.59D+02 2.77D-02 3.12D-01 11.0
796
821
2.77D-02 3.12D-01
797
d= 0,ls=0.0,diis 2 -191.8737540563 1.41D+00 2.49D-02 2.95D+00 26.6
822
d= 0,ls=0.0,diis 2 -191.8737572743 1.41D+00 2.49D-02 2.95D+00 12.9
798
823
2.49D-02 2.95D+00
799
d= 0,ls=0.0,diis 3 -193.3673003285 -1.49D+00 6.29D-03 1.98D-01 30.6
824
d= 0,ls=0.0,diis 3 -193.3673004605 -1.49D+00 6.29D-03 1.98D-01 14.7
800
825
6.29D-03 1.98D-01
801
d= 0,ls=0.0,diis 4 -193.4402313210 -7.29D-02 1.17D-03 1.87D-02 34.7
826
d= 0,ls=0.0,diis 4 -193.4402313102 -7.29D-02 1.17D-03 1.87D-02 16.6
802
827
1.17D-03 1.87D-02
803
d= 0,ls=0.0,diis 5 -193.4469318587 -6.70D-03 2.47D-04 2.41D-04 38.7
828
d= 0,ls=0.0,diis 5 -193.4469318485 -6.70D-03 2.47D-04 2.41D-04 18.5
804
829
2.47D-04 2.41D-04
805
d= 0,ls=0.0,diis 6 -193.4470653626 -1.34D-04 4.11D-05 4.74D-06 42.7
830
d= 0,ls=0.0,diis 6 -193.4470653463 -1.33D-04 4.11D-05 4.74D-06 20.4
806
831
4.11D-05 4.74D-06
807
d= 0,ls=0.0,diis 7 -193.4470673408 -1.98D-06 1.52D-05 7.89D-07 46.7
832
d= 0,ls=0.0,diis 7 -193.4470673244 -1.98D-06 1.52D-05 7.89D-07 22.3
808
833
1.52D-05 7.89D-07
809
d= 0,ls=0.0,diis 8 -193.4470677859 -4.45D-07 2.02D-06 1.14D-08 50.7
834
d= 0,ls=0.0,diis 8 -193.4470677696 -4.45D-07 2.02D-06 1.14D-08 24.2
810
835
2.02D-06 1.14D-08
813
Total DFT energy = -193.447067785894
814
One electron energy = -395.187286784496
815
Coulomb energy = 159.358936478635
816
Exchange-Corr. energy = -23.033505274946
838
Total DFT energy = -193.447067769555
839
One electron energy = -395.187286710032
840
Coulomb energy = 159.358936416099
841
Exchange-Corr. energy = -23.033505270535
817
842
Nuclear repulsion energy = 65.414787794912
819
Numeric. integr. density = 24.000000018560
821
Total iterative time = 32.2s
844
Numeric. integr. density = 24.000000006185
846
Total iterative time = 15.2s
825
850
DFT Final Alpha Molecular Orbital Analysis
826
851
------------------------------------------
828
853
Vector 2 Occ=1.000000D+00 E=-1.398368D+01
829
854
MO Center= 2.4D-01, -1.2D+00, -9.8D-02, r^2= 2.0D-02
830
855
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
831
856
----- ------------ --------------- ----- ------------ ---------------
834
859
Vector 3 Occ=1.000000D+00 E=-1.006784D+01
835
860
MO Center= -4.3D-01, -2.1D-02, 3.4D-02, r^2= 2.8D-02
836
861
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
837
862
----- ------------ --------------- ----- ------------ ---------------
838
863
18 -0.993942 3 C s
840
865
Vector 4 Occ=1.000000D+00 E=-1.163795D+00
841
866
MO Center= 1.3D-01, 9.9D-01, -1.2D-02, r^2= 4.1D-01
842
867
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
843
868
----- ------------ --------------- ----- ------------ ---------------
844
869
36 -0.505297 5 F s 40 -0.431399 5 F s
845
870
35 0.219317 5 F s
847
872
Vector 5 Occ=1.000000D+00 E=-7.839885D-01
848
873
MO Center= 3.2D-02, -8.3D-01, 6.9D-02, r^2= 9.5D-01
849
874
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
850
875
----- ------------ --------------- ----- ------------ ---------------
851
876
4 0.363460 2 N s 8 0.351218 2 N s
852
877
19 0.236386 3 C s 3 -0.174296 2 N s
854
879
Vector 6 Occ=1.000000D+00 E=-5.929261D-01
855
880
MO Center= -2.0D-01, 1.7D-01, 3.6D-02, r^2= 2.0D+00
856
881
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
857
882
----- ------------ --------------- ----- ------------ ---------------
858
19 -0.297034 3 C s 38 0.249146 5 F py
859
23 -0.246022 3 C s 40 0.243207 5 F s
860
37 0.207290 5 F px 8 0.204246 2 N s
861
4 0.175358 2 N s 33 -0.159980 4 H s
883
19 0.297034 3 C s 38 -0.249146 5 F py
884
23 0.246022 3 C s 40 -0.243207 5 F s
885
37 -0.207290 5 F px 8 -0.204246 2 N s
886
4 -0.175358 2 N s 33 0.159980 4 H s
863
888
Vector 7 Occ=1.000000D+00 E=-4.849722D-01
864
889
MO Center= -3.3D-01, 5.1D-01, -3.7D-02, r^2= 1.5D+00
865
890
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
867
892
38 -0.440735 5 F py 20 0.332724 3 C px
868
893
42 -0.266209 5 F py 33 -0.197450 4 H s
869
894
21 0.182296 3 C py 40 -0.153025 5 F s
871
896
Vector 8 Occ=1.000000D+00 E=-4.521607D-01
872
897
MO Center= 1.1D-01, -2.5D-01, 7.5D-02, r^2= 1.9D+00
873
898
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
874
899
----- ------------ --------------- ----- ------------ ---------------
875
37 0.301151 5 F px 6 0.258919 2 N py
876
21 -0.218771 3 C py 39 -0.201584 5 F pz
877
1 -0.200324 1 H s 7 -0.190425 2 N pz
878
41 0.187577 5 F px 20 0.179291 3 C px
900
37 -0.301151 5 F px 6 -0.258919 2 N py
901
21 0.218771 3 C py 39 0.201584 5 F pz
902
1 0.200324 1 H s 7 0.190425 2 N pz
903
41 -0.187577 5 F px 20 -0.179291 3 C px
880
905
Vector 9 Occ=1.000000D+00 E=-4.187287D-01
881
906
MO Center= 1.3D-01, 7.1D-01, 4.6D-02, r^2= 1.2D+00
882
907
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
883
908
----- ------------ --------------- ----- ------------ ---------------
884
909
39 -0.536833 5 F pz 43 -0.358062 5 F pz
885
910
22 -0.204839 3 C pz 37 -0.185869 5 F px
887
912
Vector 10 Occ=1.000000D+00 E=-3.429810D-01
888
913
MO Center= -8.3D-03, 4.5D-01, -9.1D-03, r^2= 1.8D+00
889
914
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
890
915
----- ------------ --------------- ----- ------------ ---------------
891
37 0.482043 5 F px 41 0.330599 5 F px
892
38 -0.239296 5 F py 8 -0.214751 2 N s
893
20 -0.183300 3 C px 34 0.171037 4 H s
894
7 0.167849 2 N pz 6 -0.163794 2 N py
895
42 -0.163266 5 F py 33 0.161931 4 H s
916
37 -0.482043 5 F px 41 -0.330599 5 F px
917
38 0.239296 5 F py 8 0.214751 2 N s
918
20 0.183300 3 C px 34 -0.171037 4 H s
919
7 -0.167849 2 N pz 6 0.163794 2 N py
920
42 0.163266 5 F py 33 -0.161931 4 H s
897
922
Vector 11 Occ=1.000000D+00 E=-2.722532D-01
898
923
MO Center= 1.1D-01, -7.2D-01, -1.4D-01, r^2= 1.7D+00
899
924
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
900
925
----- ------------ --------------- ----- ------------ ---------------
901
7 -0.358928 2 N pz 8 0.287874 2 N s
902
11 -0.246866 2 N pz 39 0.241208 5 F pz
903
22 -0.240014 3 C pz 6 -0.212602 2 N py
904
43 0.184765 5 F pz 10 -0.158880 2 N py
905
4 0.158256 2 N s 26 -0.150013 3 C pz
926
7 0.358928 2 N pz 8 -0.287874 2 N s
927
11 0.246866 2 N pz 39 -0.241208 5 F pz
928
22 0.240014 3 C pz 6 0.212602 2 N py
929
43 -0.184765 5 F pz 10 0.158880 2 N py
930
4 -0.158256 2 N s 26 0.150013 3 C pz
907
932
Vector 12 Occ=1.000000D+00 E=-1.683282D-01
908
933
MO Center= 1.4D-01, -1.0D+00, -7.6D-02, r^2= 1.3D+00
909
934
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
932
957
40 0.429118 5 F s 11 0.290783 2 N pz
933
958
24 0.288474 3 C px 42 -0.241839 5 F py
934
959
19 -0.240533 3 C s 38 -0.208158 5 F py
936
961
Vector 15 Occ=0.000000D+00 E= 1.287841D-01
937
962
MO Center= -6.7D-02, -1.2D+00, 6.9D-01, r^2= 3.4D+00
938
963
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
939
964
----- ------------ --------------- ----- ------------ ---------------
940
965
2 1.545411 1 H s 8 -1.208852 2 N s
941
34 1.022799 4 H s 11 -0.686772 2 N pz
966
34 1.022798 4 H s 11 -0.686772 2 N pz
942
967
24 0.567138 3 C px 23 -0.495488 3 C s
943
968
7 -0.272690 2 N pz 20 0.224384 3 C px
944
969
26 0.221490 3 C pz 9 -0.192395 2 N px
971
Vector 16 Occ=0.000000D+00 E= 1.689439D-01
972
MO Center= -4.8D-01, 5.2D-02, 2.4D-02, r^2= 2.4D+00
973
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
974
----- ------------ --------------- ----- ------------ ---------------
975
34 1.014930 4 H s 25 0.966371 3 C py
976
40 -0.851281 5 F s 24 0.777538 3 C px
977
8 0.617744 2 N s 20 0.436522 3 C px
978
9 -0.413020 2 N px 2 -0.385868 1 H s
979
42 0.378691 5 F py 21 0.354640 3 C py
981
Vector 17 Occ=0.000000D+00 E= 2.806615D-01
982
MO Center= -2.5D-01, -4.5D-01, 1.8D-02, r^2= 2.3D+00
983
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
984
----- ------------ --------------- ----- ------------ ---------------
985
25 1.552348 3 C py 8 1.512428 2 N s
986
23 -1.470029 3 C s 10 1.238560 2 N py
987
24 -0.964413 3 C px 2 0.664833 1 H s
988
9 -0.639703 2 N px 34 -0.454841 4 H s
989
6 0.359981 2 N py 20 -0.313114 3 C px
991
Vector 18 Occ=0.000000D+00 E= 5.006861D-01
992
MO Center= -4.2D-01, 2.7D-01, 2.3D-02, r^2= 1.9D+00
993
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
994
----- ------------ --------------- ----- ------------ ---------------
995
25 1.363523 3 C py 21 -0.895701 3 C py
996
40 -0.751786 5 F s 23 0.739316 3 C s
997
19 -0.366978 3 C s 24 0.355100 3 C px
998
8 0.309548 2 N s 38 -0.271893 5 F py
999
10 -0.185378 2 N py 45 -0.181102 5 F dxy
1001
Vector 19 Occ=0.000000D+00 E= 5.201752D-01
1002
MO Center= -4.8D-01, -2.9D-02, -1.7D-02, r^2= 2.0D+00
1003
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1004
----- ------------ --------------- ----- ------------ ---------------
1005
26 -1.216437 3 C pz 22 0.962305 3 C pz
1006
24 0.446748 3 C px 8 -0.277917 2 N s
1007
23 0.269768 3 C s 20 -0.221750 3 C px
1010
Vector 20 Occ=0.000000D+00 E= 5.666401D-01
1011
MO Center= 1.5D-01, -2.4D-01, 2.2D-01, r^2= 1.8D+00
1012
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1013
----- ------------ --------------- ----- ------------ ---------------
1014
24 -1.463747 3 C px 23 -1.345631 3 C s
1015
19 0.857185 3 C s 25 0.755075 3 C py
1016
8 0.695693 2 N s 20 0.629908 3 C px
1017
34 -0.586867 4 H s 21 -0.359420 3 C py
1018
2 0.309523 1 H s 26 -0.306243 3 C pz
1020
Vector 21 Occ=0.000000D+00 E= 6.557078D-01
1021
MO Center= -6.1D-01, -3.5D-01, -7.0D-02, r^2= 2.1D+00
1022
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1023
----- ------------ --------------- ----- ------------ ---------------
1024
24 1.040596 3 C px 23 -0.827372 3 C s
1025
33 0.748133 4 H s 5 -0.509575 2 N px
1026
19 0.468873 3 C s 9 0.314686 2 N px
1027
8 -0.260247 2 N s 34 0.254493 4 H s
1028
20 -0.222714 3 C px 37 -0.185903 5 F px
1030
Vector 22 Occ=0.000000D+00 E= 7.074616D-01
1031
MO Center= 4.0D-01, -1.6D+00, -1.8D-01, r^2= 1.4D+00
1032
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1033
----- ------------ --------------- ----- ------------ ---------------
1034
10 1.162841 2 N py 23 -0.738841 3 C s
1035
6 -0.594782 2 N py 7 -0.572195 2 N pz
1036
9 -0.514983 2 N px 1 0.474743 1 H s
1037
11 0.407774 2 N pz 25 0.340271 3 C py
1038
8 0.291226 2 N s 24 -0.236288 3 C px
1041
DFT Final Beta Molecular Orbital Analysis
1042
-----------------------------------------
1044
Vector 2 Occ=1.000000D+00 E=-1.398368D+01
1045
MO Center= 2.4D-01, -1.2D+00, -9.8D-02, r^2= 2.0D-02
1046
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1047
----- ------------ --------------- ----- ------------ ---------------
1050
Vector 3 Occ=1.000000D+00 E=-1.006784D+01
1051
MO Center= -4.3D-01, -2.1D-02, 3.4D-02, r^2= 2.8D-02
1052
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1053
----- ------------ --------------- ----- ------------ ---------------
1056
Vector 4 Occ=1.000000D+00 E=-1.163795D+00
1057
MO Center= 1.3D-01, 9.9D-01, -1.2D-02, r^2= 4.1D-01
1058
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1059
----- ------------ --------------- ----- ------------ ---------------
1060
36 0.505297 5 F s 40 0.431399 5 F s
1063
Vector 5 Occ=1.000000D+00 E=-7.839885D-01
1064
MO Center= 3.2D-02, -8.3D-01, 6.9D-02, r^2= 9.5D-01
1065
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1066
----- ------------ --------------- ----- ------------ ---------------
1067
4 -0.363460 2 N s 8 -0.351218 2 N s
1068
19 -0.236386 3 C s 3 0.174296 2 N s
1070
Vector 6 Occ=1.000000D+00 E=-5.929261D-01
1071
MO Center= -2.0D-01, 1.7D-01, 3.6D-02, r^2= 2.0D+00
1072
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1073
----- ------------ --------------- ----- ------------ ---------------
1074
19 -0.297034 3 C s 38 0.249146 5 F py
1075
23 -0.246022 3 C s 40 0.243207 5 F s
1076
37 0.207290 5 F px 8 0.204246 2 N s
1077
4 0.175358 2 N s 33 -0.159980 4 H s
1079
Vector 7 Occ=1.000000D+00 E=-4.849722D-01
1080
MO Center= -3.3D-01, 5.1D-01, -3.7D-02, r^2= 1.5D+00
1081
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1082
----- ------------ --------------- ----- ------------ ---------------
1083
38 -0.440735 5 F py 20 0.332724 3 C px
1084
42 -0.266209 5 F py 33 -0.197450 4 H s
1085
21 0.182296 3 C py 40 -0.153025 5 F s
1087
Vector 8 Occ=1.000000D+00 E=-4.521607D-01
1088
MO Center= 1.1D-01, -2.5D-01, 7.5D-02, r^2= 1.9D+00
1089
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1090
----- ------------ --------------- ----- ------------ ---------------
1091
37 0.301151 5 F px 6 0.258919 2 N py
1092
21 -0.218771 3 C py 39 -0.201584 5 F pz
1093
1 -0.200324 1 H s 7 -0.190425 2 N pz
1094
41 0.187577 5 F px 20 0.179291 3 C px
1096
Vector 9 Occ=1.000000D+00 E=-4.187287D-01
1097
MO Center= 1.3D-01, 7.1D-01, 4.6D-02, r^2= 1.2D+00
1098
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1099
----- ------------ --------------- ----- ------------ ---------------
1100
39 -0.536833 5 F pz 43 -0.358062 5 F pz
1101
22 -0.204839 3 C pz 37 -0.185869 5 F px
1103
Vector 10 Occ=1.000000D+00 E=-3.429810D-01
1104
MO Center= -8.3D-03, 4.5D-01, -9.1D-03, r^2= 1.8D+00
1105
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1106
----- ------------ --------------- ----- ------------ ---------------
1107
37 0.482043 5 F px 41 0.330599 5 F px
1108
38 -0.239296 5 F py 8 -0.214751 2 N s
1109
20 -0.183300 3 C px 34 0.171037 4 H s
1110
7 0.167849 2 N pz 6 -0.163794 2 N py
1111
42 -0.163266 5 F py 33 0.161931 4 H s
1113
Vector 11 Occ=1.000000D+00 E=-2.722532D-01
1114
MO Center= 1.1D-01, -7.2D-01, -1.4D-01, r^2= 1.7D+00
1115
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1116
----- ------------ --------------- ----- ------------ ---------------
1117
7 0.358928 2 N pz 8 -0.287874 2 N s
1118
11 0.246866 2 N pz 39 -0.241208 5 F pz
1119
22 0.240014 3 C pz 6 0.212602 2 N py
1120
43 -0.184765 5 F pz 10 0.158880 2 N py
1121
4 -0.158256 2 N s 26 0.150013 3 C pz
1123
Vector 12 Occ=1.000000D+00 E=-1.683282D-01
1124
MO Center= 1.4D-01, -1.0D+00, -7.6D-02, r^2= 1.3D+00
1125
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1126
----- ------------ --------------- ----- ------------ ---------------
1127
5 -0.515952 2 N px 9 -0.407642 2 N px
1128
6 -0.258162 2 N py 10 -0.230049 2 N py
1129
40 0.174635 5 F s 38 -0.163408 5 F py
1132
Vector 13 Occ=0.000000D+00 E=-1.037792D-01
1133
MO Center= -1.8D-01, -3.1D-01, 4.5D-02, r^2= 1.7D+00
1134
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1135
----- ------------ --------------- ----- ------------ ---------------
1136
22 0.560076 3 C pz 26 0.460605 3 C pz
1137
8 0.290330 2 N s 7 -0.266763 2 N pz
1138
39 -0.255235 5 F pz 11 -0.235628 2 N pz
1139
43 -0.219934 5 F pz 2 -0.209823 1 H s
1140
23 0.159578 3 C s 1 -0.154399 1 H s
1142
Vector 14 Occ=0.000000D+00 E= 8.391551D-02
1143
MO Center= -8.5D-01, -1.9D-01, 5.8D-02, r^2= 3.0D+00
1144
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1145
----- ------------ --------------- ----- ------------ ---------------
1146
23 1.584388 3 C s 34 -1.340675 4 H s
1147
8 -0.730139 2 N s 2 0.707442 1 H s
1148
40 -0.429118 5 F s 11 -0.290783 2 N pz
1149
24 -0.288474 3 C px 42 0.241839 5 F py
1150
19 0.240533 3 C s 38 0.208158 5 F py
1152
Vector 15 Occ=0.000000D+00 E= 1.287841D-01
1153
MO Center= -6.7D-02, -1.2D+00, 6.9D-01, r^2= 3.4D+00
1154
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1155
----- ------------ --------------- ----- ------------ ---------------
1156
2 -1.545411 1 H s 8 1.208852 2 N s
1157
34 -1.022798 4 H s 11 0.686772 2 N pz
1158
24 -0.567138 3 C px 23 0.495488 3 C s
1159
7 0.272690 2 N pz 20 -0.224384 3 C px
1160
26 -0.221490 3 C pz 9 0.192395 2 N px
946
1162
Vector 16 Occ=0.000000D+00 E= 1.689439D-01
947
1163
MO Center= -4.8D-01, 5.2D-02, 2.4D-02, r^2= 2.4D+00
948
1164
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
981
1197
24 0.446748 3 C px 8 -0.277917 2 N s
982
1198
23 0.269768 3 C s 20 -0.221750 3 C px
983
1199
10 -0.153126 2 N py
985
Vector 20 Occ=0.000000D+00 E= 5.666401D-01
986
MO Center= 1.5D-01, -2.4D-01, 2.2D-01, r^2= 1.8D+00
987
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
988
----- ------------ --------------- ----- ------------ ---------------
989
24 -1.463747 3 C px 23 -1.345631 3 C s
990
19 0.857185 3 C s 25 0.755075 3 C py
991
8 0.695693 2 N s 20 0.629908 3 C px
992
34 -0.586867 4 H s 21 -0.359420 3 C py
993
2 0.309523 1 H s 26 -0.306243 3 C pz
995
Vector 21 Occ=0.000000D+00 E= 6.557078D-01
996
MO Center= -6.1D-01, -3.5D-01, -7.0D-02, r^2= 2.1D+00
997
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
998
----- ------------ --------------- ----- ------------ ---------------
999
24 1.040596 3 C px 23 -0.827372 3 C s
1000
33 0.748133 4 H s 5 -0.509575 2 N px
1001
19 0.468873 3 C s 9 0.314686 2 N px
1002
8 -0.260247 2 N s 34 0.254493 4 H s
1003
20 -0.222714 3 C px 37 -0.185903 5 F px
1005
Vector 22 Occ=0.000000D+00 E= 7.074616D-01
1006
MO Center= 4.0D-01, -1.6D+00, -1.8D-01, r^2= 1.4D+00
1007
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1008
----- ------------ --------------- ----- ------------ ---------------
1009
10 1.162841 2 N py 23 -0.738841 3 C s
1010
6 -0.594782 2 N py 7 -0.572195 2 N pz
1011
9 -0.514983 2 N px 1 0.474743 1 H s
1012
11 0.407774 2 N pz 25 0.340271 3 C py
1013
8 0.291226 2 N s 24 -0.236288 3 C px
1016
DFT Final Beta Molecular Orbital Analysis
1017
-----------------------------------------
1019
Vector 2 Occ=1.000000D+00 E=-1.398368D+01
1020
MO Center= 2.4D-01, -1.2D+00, -9.8D-02, r^2= 2.0D-02
1021
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1022
----- ------------ --------------- ----- ------------ ---------------
1025
Vector 3 Occ=1.000000D+00 E=-1.006784D+01
1026
MO Center= -4.3D-01, -2.1D-02, 3.4D-02, r^2= 2.8D-02
1027
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1028
----- ------------ --------------- ----- ------------ ---------------
1031
Vector 4 Occ=1.000000D+00 E=-1.163795D+00
1032
MO Center= 1.3D-01, 9.9D-01, -1.2D-02, r^2= 4.1D-01
1033
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1034
----- ------------ --------------- ----- ------------ ---------------
1035
36 0.505297 5 F s 40 0.431399 5 F s
1038
Vector 5 Occ=1.000000D+00 E=-7.839885D-01
1039
MO Center= 3.2D-02, -8.3D-01, 6.9D-02, r^2= 9.5D-01
1040
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1041
----- ------------ --------------- ----- ------------ ---------------
1042
4 0.363460 2 N s 8 0.351218 2 N s
1043
19 0.236386 3 C s 3 -0.174296 2 N s
1045
Vector 6 Occ=1.000000D+00 E=-5.929261D-01
1046
MO Center= -2.0D-01, 1.7D-01, 3.6D-02, r^2= 2.0D+00
1047
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1048
----- ------------ --------------- ----- ------------ ---------------
1049
19 -0.297034 3 C s 38 0.249146 5 F py
1050
23 -0.246022 3 C s 40 0.243207 5 F s
1051
37 0.207290 5 F px 8 0.204246 2 N s
1052
4 0.175358 2 N s 33 -0.159980 4 H s
1054
Vector 7 Occ=1.000000D+00 E=-4.849722D-01
1055
MO Center= -3.3D-01, 5.1D-01, -3.7D-02, r^2= 1.5D+00
1056
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1057
----- ------------ --------------- ----- ------------ ---------------
1058
38 0.440735 5 F py 20 -0.332724 3 C px
1059
42 0.266209 5 F py 33 0.197450 4 H s
1060
21 -0.182296 3 C py 40 0.153025 5 F s
1062
Vector 8 Occ=1.000000D+00 E=-4.521607D-01
1063
MO Center= 1.1D-01, -2.5D-01, 7.5D-02, r^2= 1.9D+00
1064
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1065
----- ------------ --------------- ----- ------------ ---------------
1066
37 0.301151 5 F px 6 0.258919 2 N py
1067
21 -0.218771 3 C py 39 -0.201584 5 F pz
1068
1 -0.200324 1 H s 7 -0.190425 2 N pz
1069
41 0.187577 5 F px 20 0.179291 3 C px
1071
Vector 9 Occ=1.000000D+00 E=-4.187287D-01
1072
MO Center= 1.3D-01, 7.1D-01, 4.6D-02, r^2= 1.2D+00
1073
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1074
----- ------------ --------------- ----- ------------ ---------------
1075
39 -0.536833 5 F pz 43 -0.358062 5 F pz
1076
22 -0.204839 3 C pz 37 -0.185869 5 F px
1078
Vector 10 Occ=1.000000D+00 E=-3.429810D-01
1079
MO Center= -8.3D-03, 4.5D-01, -9.1D-03, r^2= 1.8D+00
1080
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1081
----- ------------ --------------- ----- ------------ ---------------
1082
37 0.482043 5 F px 41 0.330599 5 F px
1083
38 -0.239296 5 F py 8 -0.214751 2 N s
1084
20 -0.183300 3 C px 34 0.171037 4 H s
1085
7 0.167849 2 N pz 6 -0.163794 2 N py
1086
42 -0.163266 5 F py 33 0.161931 4 H s
1088
Vector 11 Occ=1.000000D+00 E=-2.722532D-01
1089
MO Center= 1.1D-01, -7.2D-01, -1.4D-01, r^2= 1.7D+00
1090
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1091
----- ------------ --------------- ----- ------------ ---------------
1092
7 0.358928 2 N pz 8 -0.287874 2 N s
1093
11 0.246866 2 N pz 39 -0.241208 5 F pz
1094
22 0.240014 3 C pz 6 0.212602 2 N py
1095
43 -0.184765 5 F pz 10 0.158880 2 N py
1096
4 -0.158256 2 N s 26 0.150013 3 C pz
1098
Vector 12 Occ=1.000000D+00 E=-1.683282D-01
1099
MO Center= 1.4D-01, -1.0D+00, -7.6D-02, r^2= 1.3D+00
1100
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1101
----- ------------ --------------- ----- ------------ ---------------
1102
5 0.515952 2 N px 9 0.407642 2 N px
1103
6 0.258162 2 N py 10 0.230049 2 N py
1104
40 -0.174635 5 F s 38 0.163408 5 F py
1107
Vector 13 Occ=0.000000D+00 E=-1.037792D-01
1108
MO Center= -1.8D-01, -3.1D-01, 4.5D-02, r^2= 1.7D+00
1109
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1110
----- ------------ --------------- ----- ------------ ---------------
1111
22 -0.560076 3 C pz 26 -0.460605 3 C pz
1112
8 -0.290330 2 N s 7 0.266763 2 N pz
1113
39 0.255235 5 F pz 11 0.235628 2 N pz
1114
43 0.219934 5 F pz 2 0.209823 1 H s
1115
23 -0.159578 3 C s 1 0.154399 1 H s
1117
Vector 14 Occ=0.000000D+00 E= 8.391551D-02
1118
MO Center= -8.5D-01, -1.9D-01, 5.8D-02, r^2= 3.0D+00
1119
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1120
----- ------------ --------------- ----- ------------ ---------------
1121
23 1.584388 3 C s 34 -1.340675 4 H s
1122
8 -0.730139 2 N s 2 0.707442 1 H s
1123
40 -0.429118 5 F s 11 -0.290783 2 N pz
1124
24 -0.288474 3 C px 42 0.241839 5 F py
1125
19 0.240533 3 C s 38 0.208158 5 F py
1127
Vector 15 Occ=0.000000D+00 E= 1.287841D-01
1128
MO Center= -6.7D-02, -1.2D+00, 6.9D-01, r^2= 3.4D+00
1129
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1130
----- ------------ --------------- ----- ------------ ---------------
1131
2 1.545411 1 H s 8 -1.208852 2 N s
1132
34 1.022799 4 H s 11 -0.686772 2 N pz
1133
24 0.567138 3 C px 23 -0.495488 3 C s
1134
7 -0.272690 2 N pz 20 0.224384 3 C px
1135
26 0.221490 3 C pz 9 -0.192395 2 N px
1137
Vector 16 Occ=0.000000D+00 E= 1.689439D-01
1138
MO Center= -4.8D-01, 5.2D-02, 2.4D-02, r^2= 2.4D+00
1139
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1140
----- ------------ --------------- ----- ------------ ---------------
1141
34 -1.014930 4 H s 25 -0.966371 3 C py
1142
40 0.851281 5 F s 24 -0.777538 3 C px
1143
8 -0.617744 2 N s 20 -0.436522 3 C px
1144
9 0.413020 2 N px 2 0.385868 1 H s
1145
42 -0.378691 5 F py 21 -0.354640 3 C py
1147
Vector 17 Occ=0.000000D+00 E= 2.806615D-01
1148
MO Center= -2.5D-01, -4.5D-01, 1.8D-02, r^2= 2.3D+00
1149
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1150
----- ------------ --------------- ----- ------------ ---------------
1151
25 1.552348 3 C py 8 1.512428 2 N s
1152
23 -1.470029 3 C s 10 1.238560 2 N py
1153
24 -0.964413 3 C px 2 0.664833 1 H s
1154
9 -0.639703 2 N px 34 -0.454841 4 H s
1155
6 0.359981 2 N py 20 -0.313114 3 C px
1157
Vector 18 Occ=0.000000D+00 E= 5.006861D-01
1158
MO Center= -4.2D-01, 2.7D-01, 2.3D-02, r^2= 1.9D+00
1159
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1160
----- ------------ --------------- ----- ------------ ---------------
1161
25 1.363523 3 C py 21 -0.895701 3 C py
1162
40 -0.751786 5 F s 23 0.739316 3 C s
1163
19 -0.366978 3 C s 24 0.355100 3 C px
1164
8 0.309548 2 N s 38 -0.271893 5 F py
1165
10 -0.185378 2 N py 45 -0.181102 5 F dxy
1167
Vector 19 Occ=0.000000D+00 E= 5.201752D-01
1168
MO Center= -4.8D-01, -2.9D-02, -1.7D-02, r^2= 2.0D+00
1169
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1170
----- ------------ --------------- ----- ------------ ---------------
1171
26 1.216437 3 C pz 22 -0.962305 3 C pz
1172
24 -0.446748 3 C px 8 0.277917 2 N s
1173
23 -0.269768 3 C s 20 0.221750 3 C px
1176
1201
Vector 20 Occ=0.000000D+00 E= 5.666401D-01
1177
1202
MO Center= 1.5D-01, -2.4D-01, 2.2D-01, r^2= 1.8D+00
1178
1203
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1380
1406
Grid_pts file = ./pkzb.gridpts.0
1381
1407
Record size in doubles = 12289 No. of grid_pts per rec = 3070
1382
Max. records in memory = 67 Max. recs in file = 153447
1408
Max. records in memory = 34 Max. recs in file = 903252
1385
1411
Memory utilization after 1st SCF pass:
1386
Heap Space remaining (MW): 11.82 11822690
1387
Stack Space remaining (MW): 13.11 13106636
1412
Heap Space remaining (MW): 104.18 104175235
1413
Stack Space remaining (MW): 104.86 104857036
1389
1415
convergence iter energy DeltaE RMS-Dens Diis-err time
1390
1416
---------------- ----- ----------------- --------- --------- --------- ------
1391
d= 0,ls=0.0,diis 1 -193.3254538807 -2.59D+02 1.17D-02 1.37D-01 54.9
1417
d= 0,ls=0.0,diis 1 -193.3254539405 -2.59D+02 1.17D-02 1.37D-01 26.3
1392
1418
1.10D-02 1.17D-01
1393
d= 0,ls=0.0,diis 2 -193.2601090824 6.53D-02 6.48D-03 3.30D-01 59.0
1419
d= 0,ls=0.0,diis 2 -193.2601090405 6.53D-02 6.48D-03 3.30D-01 28.1
1394
1420
7.22D-03 3.45D-01
1395
d= 0,ls=0.0,diis 3 -193.3818407928 -1.22D-01 1.64D-03 1.48D-02 63.2
1421
d= 0,ls=0.0,diis 3 -193.3818407967 -1.22D-01 1.64D-03 1.48D-02 30.0
1396
1422
1.69D-03 1.46D-02
1397
d= 0,ls=0.0,diis 4 -193.3856153947 -3.77D-03 9.00D-04 2.45D-03 67.4
1423
d= 0,ls=0.0,diis 4 -193.3856153795 -3.77D-03 9.00D-04 2.45D-03 31.9
1398
1424
7.81D-04 2.07D-03
1399
d= 0,ls=0.0,diis 5 -193.3864898083 -8.74D-04 2.79D-04 3.77D-04 71.6
1425
d= 0,ls=0.0,diis 5 -193.3864897933 -8.74D-04 2.79D-04 3.77D-04 33.8
1400
1426
2.57D-04 2.97D-04
1401
d= 0,ls=0.0,diis 6 -193.3866488547 -1.59D-04 7.00D-05 1.38D-05 75.7
1427
d= 0,ls=0.0,diis 6 -193.3866488395 -1.59D-04 7.00D-05 1.38D-05 35.6
1402
1428
7.92D-05 1.86D-05
1403
d= 0,ls=0.0,diis 7 -193.3866568019 -7.95D-06 3.06D-05 1.38D-06 79.9
1429
d= 0,ls=0.0,diis 7 -193.3866567867 -7.95D-06 3.06D-05 1.38D-06 37.5
1404
1430
1.63D-05 5.51D-07
1405
d= 0,ls=0.0,diis 8 -193.3866574437 -6.42D-07 8.94D-06 4.30D-08 84.1
1431
d= 0,ls=0.0,diis 8 -193.3866574285 -6.42D-07 8.94D-06 4.30D-08 39.4
1406
1432
4.16D-06 2.08D-08
1409
Total DFT energy = -193.386657443663
1410
One electron energy = -395.230227793605
1411
Coulomb energy = 159.530395826866
1412
Exchange-Corr. energy = -23.101613271836
1435
Total DFT energy = -193.386657428482
1436
One electron energy = -395.230227812754
1437
Coulomb energy = 159.530395865329
1438
Exchange-Corr. energy = -23.101613275969
1413
1439
Nuclear repulsion energy = 65.414787794912
1415
Numeric. integr. density = 24.000000015964
1417
Total iterative time = 33.3s
1441
Numeric. integr. density = 24.000000005548
1443
Total iterative time = 15.0s
1421
1447
DFT Final Alpha Molecular Orbital Analysis
1422
1448
------------------------------------------
1424
1450
Vector 1 Occ=1.000000D+00 E=-2.429125D+01
1425
1451
MO Center= 2.2D-01, 1.2D+00, -1.9D-02, r^2= 1.2D-02
1426
1452
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1427
1453
----- ------------ --------------- ----- ------------ ---------------
1428
1454
35 0.993263 5 F s
1430
1456
Vector 2 Occ=1.000000D+00 E=-1.406232D+01
1431
1457
MO Center= 2.4D-01, -1.2D+00, -9.8D-02, r^2= 2.0D-02
1432
1458
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1433
1459
----- ------------ --------------- ----- ------------ ---------------
1434
1460
3 0.993024 2 N s
1436
1462
Vector 3 Occ=1.000000D+00 E=-9.989128D+00
1437
1463
MO Center= -4.3D-01, -2.1D-02, 3.4D-02, r^2= 2.8D-02
1438
1464
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1439
1465
----- ------------ --------------- ----- ------------ ---------------
1440
1466
18 0.993377 3 C s
1442
1468
Vector 4 Occ=1.000000D+00 E=-1.132983D+00
1443
1469
MO Center= 1.3D-01, 9.8D-01, -1.4D-02, r^2= 4.2D-01
1444
1470
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1445
1471
----- ------------ --------------- ----- ------------ ---------------
1446
1472
36 0.504205 5 F s 40 0.431918 5 F s
1447
1473
35 -0.219207 5 F s
1449
1475
Vector 5 Occ=1.000000D+00 E=-8.459461D-01
1450
1476
MO Center= 9.9D-02, -9.6D-01, 8.5D-02, r^2= 8.1D-01
1451
1477
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1452
1478
----- ------------ --------------- ----- ------------ ---------------
1453
1479
4 -0.411385 2 N s 8 -0.402669 2 N s
1454
1480
3 0.190226 2 N s 19 -0.178204 3 C s
1456
1482
Vector 6 Occ=1.000000D+00 E=-5.872659D-01
1457
1483
MO Center= -1.8D-01, -1.1D-01, 4.1D-02, r^2= 2.0D+00
1458
1484
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1623
1649
34 0.595831 4 H s 5 0.495619 2 N px
1624
1650
33 0.416926 4 H s 23 -0.407087 3 C s
1625
1651
8 -0.375653 2 N s 20 -0.351485 3 C px
1628
1654
DFT Final Beta Molecular Orbital Analysis
1629
1655
-----------------------------------------
1631
1657
Vector 1 Occ=1.000000D+00 E=-2.428710D+01
1632
1658
MO Center= 2.2D-01, 1.2D+00, -1.9D-02, r^2= 1.2D-02
1633
1659
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1634
1660
----- ------------ --------------- ----- ------------ ---------------
1635
1661
35 -0.993363 5 F s
1637
1663
Vector 2 Occ=1.000000D+00 E=-1.404746D+01
1638
1664
MO Center= 2.4D-01, -1.2D+00, -9.8D-02, r^2= 2.0D-02
1639
1665
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1640
1666
----- ------------ --------------- ----- ------------ ---------------
1641
1667
3 -0.993692 2 N s
1643
1669
Vector 3 Occ=1.000000D+00 E=-9.980126D+00
1644
1670
MO Center= -4.3D-01, -2.1D-02, 3.4D-02, r^2= 2.8D-02
1645
1671
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1646
1672
----- ------------ --------------- ----- ------------ ---------------
1647
1673
18 -0.994053 3 C s
1649
1675
Vector 4 Occ=1.000000D+00 E=-1.122147D+00
1650
1676
MO Center= 1.4D-01, 9.9D-01, -1.4D-02, r^2= 4.1D-01
1651
1677
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1652
1678
----- ------------ --------------- ----- ------------ ---------------
1653
1679
36 0.501859 5 F s 40 0.441476 5 F s
1654
1680
35 -0.219889 5 F s
1656
1682
Vector 5 Occ=1.000000D+00 E=-7.974613D-01
1657
1683
MO Center= 8.9D-02, -9.4D-01, 9.7D-02, r^2= 8.3D-01
1658
1684
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1659
1685
----- ------------ --------------- ----- ------------ ---------------
1660
1686
4 0.388400 2 N s 8 0.376787 2 N s
1661
1687
3 -0.183106 2 N s 19 0.182082 3 C s
1663
1689
Vector 6 Occ=1.000000D+00 E=-5.583367D-01
1664
1690
MO Center= -1.5D-01, -4.6D-02, 4.9D-02, r^2= 2.1D+00
1665
1691
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1931
1957
current number of blocks 0 0
1932
1958
maximum number of blocks 23 48
1933
1959
current total bytes 0 0
1934
maximum total bytes 10276088 22513144
1935
maximum total K-bytes 10277 22514
1936
maximum total M-bytes 11 23
1943
Please use the following acknowledgement where appropriate
1944
for results obtained with NWChem:
1946
High Performance Computational Chemistry Group, "NWChem, A
1947
Computational Chemistry Package for Parallel Computers,
1948
Version 5.1.1" (2008), Pacific Northwest National Laboratory,
1949
Richland, Washington 99352-0999, USA.
1960
maximum total bytes 5458928 22513144
1961
maximum total K-bytes 5459 22514
1962
maximum total M-bytes 6 23
1955
Please use the following citation when publishing results
1956
obtained with NWChem:
1958
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
1959
M. Valiev, D. Wang, E. Apra, T. L. Windus, J. Hammond, P. Nichols,
1960
S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison,
1961
M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
1962
A. Vazquez-Mayagoitia, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
1963
L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl,
1964
J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman
1965
K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark,
1966
D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening
1967
M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi,
1968
R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima,
1969
S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor,
1970
G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang,
1971
"NWChem, A Computational Chemistry Package for Parallel Computers,
1972
Version 5.1.1" (2008),
1973
Pacific Northwest National Laboratory,
1974
Richland, Washington 99352-0999, USA.
1978
Total times cpu: 84.1s wall: 87.5s
1967
Please cite the following reference when publishing
1968
results obtained with NWChem:
1970
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
1971
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
1972
E. Apra, T.L. Windus, W.A. de Jong
1973
"NWChem: a comprehensive and scalable open-source
1974
solution for large scale molecular simulations"
1975
Comput. Phys. Commun. 181, 1477 (2010)
1976
doi:10.1016/j.cpc.2010.04.018
1978
AUTHORS & CONTRIBUTORS
1979
----------------------
1980
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
1981
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
1982
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
1983
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
1984
V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
1985
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
1986
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
1987
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
1988
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
1989
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
1990
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
1991
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
1992
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
1994
Total times cpu: 38.9s wall: 42.9s