1
All connections between all procs tested: SUCCESS
2
argument 1 = nwxc_nwdft_4p.nw
6
============================== echo of input deck ==============================
7
# $Id: nwxc_nwdft_4p.nw 23771 2013-03-14 21:34:42Z d3y133 $
15
# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer,
16
# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079.
19
20024.9360000 -0.0017787
20
2999.4410000 -0.0136541
21
679.0868000 -0.0681442
22
189.9438900 -0.2336137
35
195.3993700 -0.0116298
75
cam 0.5 cam_alpha 0.0 cam_beta 1.0
85
cam 0.33 cam_alpha 0.19 cam_beta 0.46
95
cam 0.3 cam_alpha 0.5 cam_beta 0.5
219
xc xwpbe 1.00 hfexch 1.00
220
cam 0.3 cam_alpha 0.00 cam_beta 1.00
237
# Hartree-Fock exchange + VNW_X correlation
287
# Hartree-Fock exchange + LDA(PW91) correlation
297
# Hartree-Fock exchange + GGA correlation
403
# Hartree-Fock exchange + meta-GGA correlation
437
# GGA exchange-correlation
562
================================================================================
569
Northwest Computational Chemistry Package (NWChem) 6.1.1
570
--------------------------------------------------------
573
Environmental Molecular Sciences Laboratory
574
Pacific Northwest National Laboratory
577
Copyright (c) 1994-2012
578
Pacific Northwest National Laboratory
579
Battelle Memorial Institute
581
NWChem is an open-source computational chemistry package
582
distributed under the terms of the
583
Educational Community License (ECL) 2.0
584
A copy of the license is included with this distribution
585
in the LICENSE.TXT file
590
This software and its documentation were developed at the
591
EMSL at Pacific Northwest National Laboratory, a multiprogram
592
national laboratory, operated for the U.S. Department of Energy
593
by Battelle under Contract Number DE-AC05-76RL01830. Support
594
for this work was provided by the Department of Energy Office
595
of Biological and Environmental Research, Office of Basic
596
Energy Sciences, and the Office of Advanced Scientific Computing.
603
program = /home/d3y133/nwchem-dev/nwchem-ref/QA/../bin/LINUX64/nwchem
604
date = Fri Mar 15 10:19:13 2013
606
compiled = Fri_Mar_15_10:10:04_2013
607
source = /home/d3y133/nwchem-dev/nwchem-ref
608
nwchem branch = Development
609
nwchem revision = 23625
611
input = nwxc_nwdft_4p.nw
613
data base = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.db
623
heap = 13107201 doubles = 100.0 Mbytes
624
stack = 13107201 doubles = 100.0 Mbytes
625
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
626
total = 52428802 doubles = 400.0 Mbytes
631
Directory information
632
---------------------
634
0 permanent = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir
635
0 scratch = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir
645
Scaling coordinates for geometry "geometry" by 1.889725989
646
(inverse scale = 0.529177249)
650
Geometry "geometry" -> ""
651
-------------------------
653
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
656
---- ---------------- ---------- -------------- -------------- --------------
657
1 P 15.0000 0.00000000 0.00000000 0.00000000
665
Effective nuclear repulsion energy (a.u.) 0.0000000000
667
Nuclear Dipole moment (a.u.)
668
----------------------------
670
---------------- ---------------- ----------------
671
0.0000000000 0.0000000000 0.0000000000
678
P 0.00000000 0.00000000 0.00000000
680
library name resolved from: environment
681
library file name is: </home/d3y133/nwchem-dev/nwchem-ref/QA/../src/basis/libraries/>
683
Basis "ao basis" -> "" (cartesian)
687
Exponent Coefficients
688
-------------- ---------------------------------------------------------
689
1 S 2.00249360E+04 -0.001779
690
1 S 2.99944100E+03 -0.013654
691
1 S 6.79086800E+02 -0.068144
692
1 S 1.89943890E+02 -0.233614
693
1 S 6.06834770E+01 -0.475740
694
1 S 2.03982250E+01 -0.353547
696
2 S 4.05941630E+01 -0.092243
697
2 S 4.19721960E+00 0.577468
698
2 S 1.51929550E+00 0.498377
700
3 S 2.44585870E+00 0.163170
701
3 S 3.11615800E-01 -0.678717
703
4 S 1.12010100E-01 1.000000
705
5 P 1.95399370E+02 -0.011630
706
5 P 4.56667490E+01 -0.081141
707
5 P 1.40730670E+01 -0.283771
708
5 P 4.75724270E+00 -0.500407
709
5 P 1.60350650E+00 -0.335776
711
6 P 7.03943200E-01 -0.247170
712
6 P 2.45114500E-01 -0.555203
714
7 P 8.31324000E-02 1.000000
716
8 D 5.50000000E-01 1.000000
720
Summary of "ao basis" -> "" (cartesian)
721
------------------------------------------------------------------------------
722
Tag Description Shells Functions and Types
723
---------------- ------------------------------ ------ ---------------------
724
P user specified 8 19 4s3p1d
732
Caching 1-el integrals
736
SCF calculation type: DFT
737
Wavefunction type: spin polarized.
739
No. of electrons : 15
744
Use of symmetry is: off; symmetry adaption is: off
745
Maximum number of iterations: 30
746
AO basis - number of functions: 19
748
Convergence on energy requested: 1.00D-06
749
Convergence on density requested: 1.00D-05
750
Convergence on gradient requested: 5.00D-04
754
Slater Exchange Functional 1.000 local
758
Grid used for XC integration: medium
759
Radial quadrature: Mura-Knowles
760
Angular quadrature: Lebedev.
761
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
762
--- ---------- --------- --------- ---------
765
Number of quadrature shells: 88
766
Spatial weights used: Erf1
768
Convergence Information
769
-----------------------
770
Convergence aids based upon iterative change in
771
total energy or number of iterations.
772
Levelshifting, if invoked, occurs when the
773
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
774
DIIS, if invoked, will attempt to extrapolate
775
using up to (NFOCK): 10 stored Fock matrices.
777
Damping( 0%) Levelshifting(0.5) DIIS
778
--------------- ------------------- ---------------
779
dE on: start ASAP start
780
dE off: 2 iters 30 iters 30 iters
783
Screening Tolerance Information
784
-------------------------------
785
Density screening/tol_rho: 1.00D-10
786
AO Gaussian exp screening on grid/accAOfunc: 14
787
CD Gaussian exp screening on grid/accCDfunc: 20
788
XC Gaussian exp screening on grid/accXCfunc: 20
789
Schwarz screening/accCoul: 1.00D-08
792
Superposition of Atomic Density Guess
793
-------------------------------------
795
Sum of atomic energies: -340.59105084
797
Non-variational initial energy
798
------------------------------
800
Total energy = -340.302856
801
1-e energy = -471.084403
802
2-e energy = 130.781547
806
Time after variat. SCF: 0.2
807
Time prior to 1st pass: 0.2
809
#quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0%
812
Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0
813
Record size in doubles = 65536 No. of integs per rec = 43688
814
Max. records in memory = 2 Max. records in file = 10529
815
No. of bits per label = 8 No. of bits per value = 64
818
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
819
Record size in doubles = 12289 No. of grid_pts per rec = 3070
820
Max. records in memory = 20 Max. recs in file = 56154
823
Memory utilization after 1st SCF pass:
824
Heap Space remaining (MW): 12.73 12727916
825
Stack Space remaining (MW): 13.11 13106944
827
convergence iter energy DeltaE RMS-Dens Diis-err time
828
---------------- ----- ----------------- --------- --------- --------- ------
829
d= 0,ls=0.0,diis 1 -338.8200760349 -3.39D+02 2.24D-02 8.72D-02 0.7
832
d= 0,ls=0.0,diis 2 -338.8333497397 -1.33D-02 1.16D-02 4.41D-03 1.0
834
d= 0,ls=0.0,diis 3 -338.8357620971 -2.41D-03 7.16D-03 1.68D-03 1.3
836
d= 0,ls=0.0,diis 4 -338.8362905046 -5.28D-04 2.93D-03 8.02D-04 1.6
838
d= 0,ls=0.0,diis 5 -338.8367834972 -4.93D-04 1.80D-05 2.41D-08 1.8
840
d= 0,ls=0.0,diis 6 -338.8367835213 -2.41D-08 2.11D-06 2.63D-10 2.1
844
Total DFT energy = -338.836783521261
845
One electron energy = -470.950819746182
846
Coulomb energy = 152.811569961923
847
Exchange-Corr. energy = -20.697533737002
848
Nuclear repulsion energy = 0.000000000000
850
Numeric. integr. density = 14.999999987782
852
Total iterative time = 1.9s
856
DFT Final Alpha Molecular Orbital Analysis
857
------------------------------------------
859
Vector 1 Occ=1.000000D+00 E=-7.597447D+01
860
MO Center= -2.6D-18, 8.7D-19, 1.7D-18, r^2= 4.1D-03
861
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
862
----- ------------ --------------- ----- ------------ ---------------
865
Vector 2 Occ=1.000000D+00 E=-6.257637D+00
866
MO Center= 5.2D-17, 4.9D-17, -6.6D-17, r^2= 9.2D-02
867
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
868
----- ------------ --------------- ----- ------------ ---------------
869
2 1.037347 1 P s 1 0.297489 1 P s
871
Vector 3 Occ=1.000000D+00 E=-4.508787D+00
872
MO Center= -8.3D-17, -3.5D-17, 3.7D-17, r^2= 8.4D-02
873
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
874
----- ------------ --------------- ----- ------------ ---------------
875
6 0.694107 1 P py 7 -0.656434 1 P pz
878
Vector 4 Occ=1.000000D+00 E=-4.508787D+00
879
MO Center= -6.2D-18, -4.4D-17, -4.2D-17, r^2= 8.4D-02
880
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
881
----- ------------ --------------- ----- ------------ ---------------
882
7 0.707546 1 P pz 6 0.694755 1 P py
884
Vector 5 Occ=1.000000D+00 E=-4.508787D+00
885
MO Center= -3.1D-17, -3.8D-18, 7.0D-18, r^2= 8.4D-02
886
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
887
----- ------------ --------------- ----- ------------ ---------------
888
5 0.953135 1 P px 7 0.236646 1 P pz
891
Vector 6 Occ=1.000000D+00 E=-5.071006D-01
892
MO Center= -1.3D-15, -1.2D-15, -1.1D-15, r^2= 1.2D+00
893
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
894
----- ------------ --------------- ----- ------------ ---------------
895
3 0.624032 1 P s 4 -0.447679 1 P s
898
Vector 7 Occ=1.000000D+00 E=-2.019091D-01
899
MO Center= -2.6D-16, -2.7D-16, -1.6D-16, r^2= 1.9D+00
900
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
901
----- ------------ --------------- ----- ------------ ---------------
902
9 0.539787 1 P py 10 -0.530962 1 P pz
903
12 -0.266911 1 P py 13 0.262547 1 P pz
904
6 -0.193762 1 P py 7 0.190593 1 P pz
906
Vector 8 Occ=1.000000D+00 E=-2.019091D-01
907
MO Center= -2.2D-16, 7.7D-16, 8.6D-16, r^2= 1.9D+00
908
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
909
----- ------------ --------------- ----- ------------ ---------------
910
10 0.540630 1 P pz 9 0.531000 1 P py
911
13 -0.267328 1 P pz 12 -0.262566 1 P py
912
7 -0.194064 1 P pz 6 -0.190607 1 P py
914
Vector 9 Occ=1.000000D+00 E=-2.019091D-01
915
MO Center= 8.8D-16, -3.3D-16, -2.4D-16, r^2= 1.9D+00
916
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
917
----- ------------ --------------- ----- ------------ ---------------
918
8 0.757052 1 P px 11 -0.374343 1 P px
921
Vector 10 Occ=0.000000D+00 E= 2.108470D-01
922
MO Center= -4.7D-16, -2.1D-15, -5.1D-15, r^2= 4.5D+00
923
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
924
----- ------------ --------------- ----- ------------ ---------------
925
13 1.154936 1 P pz 10 1.049751 1 P pz
926
12 0.435018 1 P py 9 0.395399 1 P py
929
Vector 11 Occ=0.000000D+00 E= 2.108470D-01
930
MO Center= 3.3D-17, -1.9D-15, 2.9D-16, r^2= 4.5D+00
931
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
932
----- ------------ --------------- ----- ------------ ---------------
933
12 1.156574 1 P py 9 1.051241 1 P py
934
13 -0.435224 1 P pz 10 -0.395586 1 P pz
937
Vector 12 Occ=0.000000D+00 E= 2.108470D-01
938
MO Center= -3.9D-15, -1.3D-16, 4.8D-17, r^2= 4.5D+00
939
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
940
----- ------------ --------------- ----- ------------ ---------------
941
11 1.234124 1 P px 8 1.121727 1 P px
944
Vector 13 Occ=0.000000D+00 E= 2.483407D-01
945
MO Center= 3.9D-15, 4.0D-15, 3.7D-15, r^2= 3.0D+00
946
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
947
----- ------------ --------------- ----- ------------ ---------------
948
4 1.837846 1 P s 3 1.521101 1 P s
950
Vector 14 Occ=0.000000D+00 E= 5.964592D-01
951
MO Center= 7.4D-18, 8.2D-16, 1.9D-16, r^2= 8.9D-01
952
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
953
----- ------------ --------------- ----- ------------ ---------------
954
15 1.503426 1 P dxy 18 -0.792325 1 P dyz
957
Vector 15 Occ=0.000000D+00 E= 5.964592D-01
958
MO Center= 5.3D-16, 5.4D-16, 8.1D-16, r^2= 8.9D-01
959
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
960
----- ------------ --------------- ----- ------------ ---------------
961
18 1.521351 1 P dyz 15 0.717772 1 P dxy
964
Vector 16 Occ=0.000000D+00 E= 5.964592D-01
965
MO Center= 4.5D-16, -2.2D-17, -9.6D-17, r^2= 8.9D-01
966
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
967
----- ------------ --------------- ----- ------------ ---------------
968
16 1.657206 1 P dxz 15 -0.407906 1 P dxy
971
Vector 17 Occ=0.000000D+00 E= 5.964592D-01
972
MO Center= -2.1D-17, 7.9D-16, 2.4D-16, r^2= 8.9D-01
973
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
974
----- ------------ --------------- ----- ------------ ---------------
975
17 0.994343 1 P dyy 19 -0.583977 1 P dzz
978
Vector 18 Occ=0.000000D+00 E= 5.964592D-01
979
MO Center= 4.3D-16, -2.8D-17, 5.8D-16, r^2= 8.9D-01
980
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
981
----- ------------ --------------- ----- ------------ ---------------
982
14 0.899465 1 P dxx 19 -0.804721 1 P dzz
985
Vector 19 Occ=0.000000D+00 E= 3.159280D+00
986
MO Center= 3.3D-17, 4.4D-17, 2.1D-17, r^2= 7.5D-01
987
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
988
----- ------------ --------------- ----- ------------ ---------------
989
3 5.882530 1 P s 14 2.590509 1 P dxx
990
17 2.590509 1 P dyy 19 2.590509 1 P dzz
991
2 0.636218 1 P s 1 0.205856 1 P s
994
DFT Final Beta Molecular Orbital Analysis
995
-----------------------------------------
997
Vector 1 Occ=1.000000D+00 E=-7.596170D+01
998
MO Center= 2.9D-18, -2.2D-18, -1.0D-18, r^2= 4.1D-03
999
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1000
----- ------------ --------------- ----- ------------ ---------------
1003
Vector 2 Occ=1.000000D+00 E=-6.241617D+00
1004
MO Center= 1.0D-17, -6.1D-17, 5.0D-17, r^2= 9.2D-02
1005
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1006
----- ------------ --------------- ----- ------------ ---------------
1007
2 1.038472 1 P s 1 0.297826 1 P s
1009
Vector 3 Occ=1.000000D+00 E=-4.489072D+00
1010
MO Center= -4.1D-17, 1.6D-17, 1.9D-17, r^2= 8.4D-02
1011
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1012
----- ------------ --------------- ----- ------------ ---------------
1013
5 0.617162 1 P px 6 0.584092 1 P py
1016
Vector 4 Occ=1.000000D+00 E=-4.489072D+00
1017
MO Center= -4.5D-18, 1.7D-17, -6.1D-19, r^2= 8.4D-02
1018
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1019
----- ------------ --------------- ----- ------------ ---------------
1020
5 0.746774 1 P px 7 -0.607425 1 P pz
1023
Vector 5 Occ=1.000000D+00 E=-4.489072D+00
1024
MO Center= -4.7D-17, -2.5D-18, -1.9D-17, r^2= 8.4D-02
1025
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1026
----- ------------ --------------- ----- ------------ ---------------
1027
6 0.765163 1 P py 7 -0.594212 1 P pz
1030
Vector 6 Occ=1.000000D+00 E=-3.824280D-01
1031
MO Center= 1.7D-15, 1.7D-15, 1.9D-15, r^2= 1.2D+00
1032
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1033
----- ------------ --------------- ----- ------------ ---------------
1034
3 0.658696 1 P s 4 -0.463623 1 P s
1037
Vector 7 Occ=0.000000D+00 E=-8.406355D-02
1038
MO Center= -2.5D-16, -1.8D-15, -8.9D-16, r^2= 2.0D+00
1039
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1040
----- ------------ --------------- ----- ------------ ---------------
1041
9 0.583110 1 P py 12 -0.366460 1 P py
1042
10 0.355528 1 P pz 13 -0.223434 1 P pz
1045
Vector 8 Occ=0.000000D+00 E=-8.406355D-02
1046
MO Center= 1.1D-16, 9.6D-16, -6.7D-16, r^2= 2.0D+00
1047
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1048
----- ------------ --------------- ----- ------------ ---------------
1049
10 0.571937 1 P pz 9 -0.380125 1 P py
1050
13 -0.359438 1 P pz 12 0.238892 1 P py
1053
Vector 9 Occ=0.000000D+00 E=-8.406355D-02
1054
MO Center= -7.5D-16, 4.9D-16, 6.6D-16, r^2= 2.0D+00
1055
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1056
----- ------------ --------------- ----- ------------ ---------------
1057
8 0.671204 1 P px 11 -0.421823 1 P px
1058
5 -0.245065 1 P px 10 -0.184384 1 P pz
1060
Vector 10 Occ=0.000000D+00 E= 2.917870D-01
1061
MO Center= 3.6D-16, 3.0D-15, -4.3D-16, r^2= 4.3D+00
1062
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1063
----- ------------ --------------- ----- ------------ ---------------
1064
12 1.191022 1 P py 9 1.138858 1 P py
1065
6 -0.285751 1 P py 13 -0.233493 1 P pz
1068
Vector 11 Occ=0.000000D+00 E= 2.917870D-01
1069
MO Center= -3.2D-16, 1.8D-15, 7.8D-15, r^2= 4.3D+00
1070
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1071
----- ------------ --------------- ----- ------------ ---------------
1072
13 1.189359 1 P pz 10 1.137269 1 P pz
1073
7 -0.285353 1 P pz 12 0.235788 1 P py
1076
Vector 12 Occ=0.000000D+00 E= 2.917870D-01
1077
MO Center= 5.4D-15, -1.0D-16, 6.7D-16, r^2= 4.3D+00
1078
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1079
----- ------------ --------------- ----- ------------ ---------------
1080
11 1.211683 1 P px 8 1.158614 1 P px
1083
Vector 13 Occ=0.000000D+00 E= 3.428814D-01
1084
MO Center= -5.0D-15, -3.9D-15, -7.2D-15, r^2= 3.0D+00
1085
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1086
----- ------------ --------------- ----- ------------ ---------------
1087
4 1.833862 1 P s 3 1.548965 1 P s
1089
Vector 14 Occ=0.000000D+00 E= 7.302930D-01
1090
MO Center= -1.8D-17, -5.7D-16, -3.8D-16, r^2= 8.9D-01
1091
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1092
----- ------------ --------------- ----- ------------ ---------------
1093
18 1.583896 1 P dyz 15 0.601547 1 P dxy
1094
16 -0.354059 1 P dxz
1096
Vector 15 Occ=0.000000D+00 E= 7.302930D-01
1097
MO Center= -3.5D-16, -1.3D-16, -9.4D-16, r^2= 8.9D-01
1098
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1099
----- ------------ --------------- ----- ------------ ---------------
1100
16 1.693950 1 P dxz 18 0.334712 1 P dyz
1102
Vector 16 Occ=0.000000D+00 E= 7.302930D-01
1103
MO Center= -1.6D-16, -1.4D-16, 6.0D-17, r^2= 8.9D-01
1104
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1105
----- ------------ --------------- ----- ------------ ---------------
1106
15 1.616579 1 P dxy 18 -0.614710 1 P dyz
1108
Vector 17 Occ=0.000000D+00 E= 7.302930D-01
1109
MO Center= -6.1D-16, -2.5D-16, 8.0D-17, r^2= 8.9D-01
1110
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1111
----- ------------ --------------- ----- ------------ ---------------
1112
14 0.997406 1 P dxx 17 -0.524855 1 P dyy
1113
19 -0.472551 1 P dzz
1115
Vector 18 Occ=0.000000D+00 E= 7.302930D-01
1116
MO Center= 3.6D-17, -1.7D-16, -7.3D-16, r^2= 8.9D-01
1117
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1118
----- ------------ --------------- ----- ------------ ---------------
1119
19 -0.879663 1 P dzz 17 0.849988 1 P dyy
1121
Vector 19 Occ=0.000000D+00 E= 3.246390D+00
1122
MO Center= -2.9D-18, -6.1D-17, -3.8D-17, r^2= 7.6D-01
1123
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1124
----- ------------ --------------- ----- ------------ ---------------
1125
3 5.871469 1 P s 14 2.590973 1 P dxx
1126
17 2.590973 1 P dyy 19 2.590973 1 P dzz
1127
2 0.632471 1 P s 1 0.204636 1 P s
1130
alpha - beta orbital overlaps
1131
-----------------------------
1134
alpha 1 2 3 4 5 6 7 8 9 10
1135
beta 1 2 5 3 3 6 8 7 9 11
1136
overlap 1.000 1.000 0.869 0.740 0.629 1.000 0.952 0.951 0.957 0.979
1139
alpha 11 12 13 14 15 16 17 18 19
1140
beta 10 12 13 16 14 15 18 17 19
1141
overlap 0.984 0.992 1.000 0.979 0.901 0.893 0.897 0.892 1.000
1143
--------------------------
1144
Expectation value of S2:
1145
--------------------------
1146
<S2> = 3.7502 (Exact = 3.7500)
1149
Parallel integral file used 1 records with 0 large values
1152
Task times cpu: 2.1s wall: 2.2s
1164
Caching 1-el integrals
1168
SCF calculation type: DFT
1169
Wavefunction type: spin polarized.
1171
No. of electrons : 15
1175
Spin multiplicity: 4
1176
Use of symmetry is: off; symmetry adaption is: off
1177
Maximum number of iterations: 30
1178
AO basis - number of functions: 19
1180
Convergence on energy requested: 1.00D-06
1181
Convergence on density requested: 1.00D-05
1182
Convergence on gradient requested: 5.00D-04
1186
Becke 1988 Exchange Functional 1.000
1190
Grid used for XC integration: medium
1191
Radial quadrature: Mura-Knowles
1192
Angular quadrature: Lebedev.
1193
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
1194
--- ---------- --------- --------- ---------
1197
Number of quadrature shells: 88
1198
Spatial weights used: Erf1
1200
Convergence Information
1201
-----------------------
1202
Convergence aids based upon iterative change in
1203
total energy or number of iterations.
1204
Levelshifting, if invoked, occurs when the
1205
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
1206
DIIS, if invoked, will attempt to extrapolate
1207
using up to (NFOCK): 10 stored Fock matrices.
1209
Damping( 0%) Levelshifting(0.5) DIIS
1210
--------------- ------------------- ---------------
1211
dE on: start ASAP start
1212
dE off: 2 iters 30 iters 30 iters
1215
Screening Tolerance Information
1216
-------------------------------
1217
Density screening/tol_rho: 1.00D-10
1218
AO Gaussian exp screening on grid/accAOfunc: 14
1219
CD Gaussian exp screening on grid/accCDfunc: 20
1220
XC Gaussian exp screening on grid/accXCfunc: 20
1221
Schwarz screening/accCoul: 1.00D-08
1224
Superposition of Atomic Density Guess
1225
-------------------------------------
1227
Sum of atomic energies: -340.59105084
1229
Non-variational initial energy
1230
------------------------------
1232
Total energy = -340.302856
1233
1-e energy = -471.084403
1234
2-e energy = 130.781547
1238
Time after variat. SCF: 2.3
1239
Time prior to 1st pass: 2.3
1241
#quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0%
1244
Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0
1245
Record size in doubles = 65536 No. of integs per rec = 43688
1246
Max. records in memory = 2 Max. records in file = 10527
1247
No. of bits per label = 8 No. of bits per value = 64
1250
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
1251
Record size in doubles = 12289 No. of grid_pts per rec = 3070
1252
Max. records in memory = 20 Max. recs in file = 56144
1255
Memory utilization after 1st SCF pass:
1256
Heap Space remaining (MW): 12.73 12727916
1257
Stack Space remaining (MW): 13.11 13106944
1259
convergence iter energy DeltaE RMS-Dens Diis-err time
1260
---------------- ----- ----------------- --------- --------- --------- ------
1261
d= 0,ls=0.0,diis 1 -340.6387225774 -3.41D+02 2.41D-02 4.28D-02 3.3
1264
d= 0,ls=0.0,diis 2 -340.6507279511 -1.20D-02 1.16D-02 5.57D-03 4.1
1266
d= 0,ls=0.0,diis 3 -340.6543946590 -3.67D-03 5.41D-03 1.01D-03 4.9
1268
d= 0,ls=0.0,diis 4 -340.6547199681 -3.25D-04 2.17D-03 4.24D-04 5.8
1270
d= 0,ls=0.0,diis 5 -340.6549840808 -2.64D-04 2.63D-05 3.72D-08 6.6
1272
d= 0,ls=0.0,diis 6 -340.6549841061 -2.52D-08 1.77D-06 4.10D-10 7.4
1276
Total DFT energy = -340.654984106085
1277
One electron energy = -471.187272845517
1278
Coulomb energy = 153.075161004847
1279
Exchange-Corr. energy = -22.542872265415
1280
Nuclear repulsion energy = 0.000000000000
1282
Numeric. integr. density = 14.999999988390
1284
Total iterative time = 5.0s
1288
DFT Final Alpha Molecular Orbital Analysis
1289
------------------------------------------
1291
Vector 1 Occ=1.000000D+00 E=-7.639926D+01
1292
MO Center= 1.4D-18, 3.8D-18, 1.8D-19, r^2= 4.1D-03
1293
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1294
----- ------------ --------------- ----- ------------ ---------------
1297
Vector 2 Occ=1.000000D+00 E=-6.310635D+00
1298
MO Center= -2.5D-17, -5.7D-17, 7.5D-18, r^2= 9.1D-02
1299
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1300
----- ------------ --------------- ----- ------------ ---------------
1301
2 1.041173 1 P s 1 0.297368 1 P s
1303
Vector 3 Occ=1.000000D+00 E=-4.538441D+00
1304
MO Center= 3.2D-18, 2.4D-17, 1.6D-17, r^2= 8.4D-02
1305
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1306
----- ------------ --------------- ----- ------------ ---------------
1307
7 0.835649 1 P pz 5 0.410420 1 P px
1310
Vector 4 Occ=1.000000D+00 E=-4.538441D+00
1311
MO Center= 3.5D-17, 7.4D-18, -5.7D-17, r^2= 8.4D-02
1312
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1313
----- ------------ --------------- ----- ------------ ---------------
1314
5 0.718103 1 P px 7 -0.534578 1 P pz
1317
Vector 5 Occ=1.000000D+00 E=-4.538441D+00
1318
MO Center= -4.5D-17, -1.8D-17, -5.7D-18, r^2= 8.4D-02
1319
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1320
----- ------------ --------------- ----- ------------ ---------------
1321
6 0.823793 1 P py 5 -0.552672 1 P px
1323
Vector 6 Occ=1.000000D+00 E=-5.166237D-01
1324
MO Center= 2.4D-16, -3.0D-16, -2.4D-16, r^2= 1.2D+00
1325
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1326
----- ------------ --------------- ----- ------------ ---------------
1327
3 0.619031 1 P s 4 -0.440609 1 P s
1330
Vector 7 Occ=1.000000D+00 E=-2.086329D-01
1331
MO Center= -4.8D-16, 7.5D-17, -7.3D-17, r^2= 1.8D+00
1332
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1333
----- ------------ --------------- ----- ------------ ---------------
1334
8 0.754249 1 P px 11 -0.359863 1 P px
1337
Vector 8 Occ=1.000000D+00 E=-2.086329D-01
1338
MO Center= 6.8D-17, 9.2D-17, 3.7D-16, r^2= 1.8D+00
1339
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1340
----- ------------ --------------- ----- ------------ ---------------
1341
10 0.759326 1 P pz 13 -0.362286 1 P pz
1344
Vector 9 Occ=1.000000D+00 E=-2.086329D-01
1345
MO Center= 2.0D-16, 3.7D-16, -4.9D-17, r^2= 1.8D+00
1346
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1347
----- ------------ --------------- ----- ------------ ---------------
1348
9 0.756611 1 P py 12 -0.360990 1 P py
1351
Vector 10 Occ=0.000000D+00 E= 2.081026D-01
1352
MO Center= -3.9D-18, -5.8D-17, 6.1D-15, r^2= 4.5D+00
1353
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1354
----- ------------ --------------- ----- ------------ ---------------
1355
13 1.238393 1 P pz 10 1.117494 1 P pz
1358
Vector 11 Occ=0.000000D+00 E= 2.081026D-01
1359
MO Center= 5.4D-16, 9.0D-15, 7.1D-17, r^2= 4.5D+00
1360
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1361
----- ------------ --------------- ----- ------------ ---------------
1362
12 1.236530 1 P py 9 1.115813 1 P py
1365
Vector 12 Occ=0.000000D+00 E= 2.081026D-01
1366
MO Center= 2.6D-15, -2.7D-16, -4.2D-17, r^2= 4.5D+00
1367
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1368
----- ------------ --------------- ----- ------------ ---------------
1369
11 1.236613 1 P px 8 1.115888 1 P px
1372
Vector 13 Occ=0.000000D+00 E= 2.469988D-01
1373
MO Center= -3.0D-15, -8.5D-15, -6.2D-15, r^2= 3.0D+00
1374
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1375
----- ------------ --------------- ----- ------------ ---------------
1376
4 1.839563 1 P s 3 1.513860 1 P s
1378
Vector 14 Occ=0.000000D+00 E= 5.885037D-01
1379
MO Center= 6.0D-18, 1.6D-16, 2.2D-16, r^2= 8.9D-01
1380
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1381
----- ------------ --------------- ----- ------------ ---------------
1384
Vector 15 Occ=0.000000D+00 E= 5.885037D-01
1385
MO Center= 1.9D-16, 3.8D-17, -1.3D-16, r^2= 8.9D-01
1386
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1387
----- ------------ --------------- ----- ------------ ---------------
1388
16 1.641804 1 P dxz 15 -0.528120 1 P dxy
1389
18 -0.154860 1 P dyz
1391
Vector 16 Occ=0.000000D+00 E= 5.885037D-01
1392
MO Center= -3.1D-17, 9.0D-17, 3.8D-17, r^2= 8.9D-01
1393
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1394
----- ------------ --------------- ----- ------------ ---------------
1395
15 1.277280 1 P dxy 19 -0.623884 1 P dzz
1396
16 0.436176 1 P dxz 14 0.362564 1 P dxx
1399
Vector 17 Occ=0.000000D+00 E= 5.885037D-01
1400
MO Center= -2.0D-16, 5.4D-17, 9.7D-17, r^2= 8.9D-01
1401
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1402
----- ------------ --------------- ----- ------------ ---------------
1403
17 0.959939 1 P dyy 14 -0.685431 1 P dxx
1404
19 -0.274508 1 P dzz 15 -0.242214 1 P dxy
1406
Vector 18 Occ=0.000000D+00 E= 5.885037D-01
1407
MO Center= -3.5D-16, 2.7D-16, 1.6D-16, r^2= 8.9D-01
1408
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1409
----- ------------ --------------- ----- ------------ ---------------
1410
15 1.013698 1 P dxy 19 0.731361 1 P dzz
1411
14 -0.631123 1 P dxx 16 0.293103 1 P dxz
1413
Vector 19 Occ=0.000000D+00 E= 3.152298D+00
1414
MO Center= 3.8D-17, -5.3D-17, -3.2D-17, r^2= 7.5D-01
1415
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1416
----- ------------ --------------- ----- ------------ ---------------
1417
3 5.884883 1 P s 14 2.590338 1 P dxx
1418
17 2.590338 1 P dyy 19 2.590338 1 P dzz
1419
2 0.632792 1 P s 1 0.204099 1 P s
1422
DFT Final Beta Molecular Orbital Analysis
1423
-----------------------------------------
1425
Vector 1 Occ=1.000000D+00 E=-7.638782D+01
1426
MO Center= -1.1D-18, -2.2D-18, 4.2D-19, r^2= 4.1D-03
1427
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1428
----- ------------ --------------- ----- ------------ ---------------
1431
Vector 2 Occ=1.000000D+00 E=-6.297899D+00
1432
MO Center= -4.2D-17, 7.0D-18, 6.3D-17, r^2= 9.1D-02
1433
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1434
----- ------------ --------------- ----- ------------ ---------------
1435
2 1.041725 1 P s 1 0.297502 1 P s
1437
Vector 3 Occ=1.000000D+00 E=-4.521348D+00
1438
MO Center= -3.4D-17, -1.4D-17, -3.5D-17, r^2= 8.3D-02
1439
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1440
----- ------------ --------------- ----- ------------ ---------------
1441
7 0.840613 1 P pz 6 -0.463754 1 P py
1444
Vector 4 Occ=1.000000D+00 E=-4.521348D+00
1445
MO Center= 3.9D-17, 3.4D-17, 6.5D-19, r^2= 8.3D-02
1446
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1447
----- ------------ --------------- ----- ------------ ---------------
1448
5 0.903778 1 P px 6 0.413995 1 P py
1450
Vector 5 Occ=1.000000D+00 E=-4.521348D+00
1451
MO Center= -6.4D-18, -6.2D-17, -2.0D-18, r^2= 8.3D-02
1452
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1453
----- ------------ --------------- ----- ------------ ---------------
1454
6 0.777681 1 P py 7 0.530638 1 P pz
1457
Vector 6 Occ=1.000000D+00 E=-3.905367D-01
1458
MO Center= 8.5D-17, -1.4D-17, -1.5D-16, r^2= 1.2D+00
1459
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1460
----- ------------ --------------- ----- ------------ ---------------
1461
3 0.665380 1 P s 4 -0.460893 1 P s
1464
Vector 7 Occ=0.000000D+00 E=-9.091752D-02
1465
MO Center= 3.6D-17, -5.0D-18, -9.0D-17, r^2= 2.1D+00
1466
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1467
----- ------------ --------------- ----- ------------ ---------------
1468
10 0.638461 1 P pz 13 -0.410183 1 P pz
1469
8 -0.265984 1 P px 7 -0.232396 1 P pz
1472
Vector 8 Occ=0.000000D+00 E=-9.091752D-02
1473
MO Center= 5.6D-17, 2.1D-17, -4.0D-17, r^2= 2.1D+00
1474
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1475
----- ------------ --------------- ----- ------------ ---------------
1476
8 0.629966 1 P px 11 -0.404725 1 P px
1477
10 0.255677 1 P pz 5 -0.229304 1 P px
1480
Vector 9 Occ=0.000000D+00 E=-9.091752D-02
1481
MO Center= 6.6D-17, -1.7D-16, -1.2D-18, r^2= 2.1D+00
1482
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1483
----- ------------ --------------- ----- ------------ ---------------
1484
9 0.679076 1 P py 12 -0.436276 1 P py
1487
Vector 10 Occ=0.000000D+00 E= 2.814167D-01
1488
MO Center= 1.1D-16, 1.1D-17, -1.0D-15, r^2= 4.3D+00
1489
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1490
----- ------------ --------------- ----- ------------ ---------------
1491
13 1.211170 1 P pz 10 1.163721 1 P pz
1494
Vector 11 Occ=0.000000D+00 E= 2.814167D-01
1495
MO Center= 5.2D-16, -5.4D-16, -1.2D-17, r^2= 4.3D+00
1496
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1497
----- ------------ --------------- ----- ------------ ---------------
1498
11 1.025875 1 P px 8 0.985685 1 P px
1499
12 -0.644118 1 P py 9 -0.618884 1 P py
1500
5 -0.246416 1 P px 6 0.154718 1 P py
1502
Vector 12 Occ=0.000000D+00 E= 2.814167D-01
1503
MO Center= 2.0D-15, 3.0D-15, -3.8D-18, r^2= 4.3D+00
1504
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1505
----- ------------ --------------- ----- ------------ ---------------
1506
12 1.026164 1 P py 9 0.985963 1 P py
1507
11 0.645224 1 P px 8 0.619947 1 P px
1508
6 -0.246485 1 P py 5 -0.154983 1 P px
1510
Vector 13 Occ=0.000000D+00 E= 3.344400D-01
1511
MO Center= -3.5D-15, -2.2D-15, 8.9D-16, r^2= 3.0D+00
1512
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1513
----- ------------ --------------- ----- ------------ ---------------
1514
4 1.834542 1 P s 3 1.552047 1 P s
1516
Vector 14 Occ=0.000000D+00 E= 7.257636D-01
1517
MO Center= -3.6D-16, 1.6D-16, -6.6D-17, r^2= 8.9D-01
1518
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1519
----- ------------ --------------- ----- ------------ ---------------
1520
16 1.571679 1 P dxz 18 -0.675969 1 P dyz
1521
15 -0.257746 1 P dxy
1523
Vector 15 Occ=0.000000D+00 E= 7.257636D-01
1524
MO Center= 2.5D-17, -1.4D-18, 2.5D-16, r^2= 8.9D-01
1525
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1526
----- ------------ --------------- ----- ------------ ---------------
1527
18 1.568687 1 P dyz 16 0.705520 1 P dxz
1530
Vector 16 Occ=0.000000D+00 E= 7.257636D-01
1531
MO Center= 4.0D-16, 4.6D-17, 2.4D-16, r^2= 8.9D-01
1532
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1533
----- ------------ --------------- ----- ------------ ---------------
1534
15 1.010948 1 P dxy 14 -0.798758 1 P dxx
1535
19 0.504236 1 P dzz 17 0.294522 1 P dyy
1537
Vector 17 Occ=0.000000D+00 E= 7.257636D-01
1538
MO Center= -2.7D-17, -4.0D-17, 1.7D-16, r^2= 8.9D-01
1539
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1540
----- ------------ --------------- ----- ------------ ---------------
1541
19 0.862323 1 P dzz 17 -0.756234 1 P dyy
1542
15 -0.578577 1 P dxy
1544
Vector 18 Occ=0.000000D+00 E= 7.257636D-01
1545
MO Center= -9.1D-17, -9.5D-17, -1.4D-17, r^2= 8.9D-01
1546
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1547
----- ------------ --------------- ----- ------------ ---------------
1548
15 1.241513 1 P dxy 14 0.590413 1 P dxx
1549
17 -0.582543 1 P dyy 18 -0.249339 1 P dyz
1551
Vector 19 Occ=0.000000D+00 E= 3.229753D+00
1552
MO Center= 3.2D-17, 5.5D-17, 5.0D-17, r^2= 7.6D-01
1553
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1554
----- ------------ --------------- ----- ------------ ---------------
1555
3 5.869851 1 P s 14 2.591010 1 P dxx
1556
17 2.591010 1 P dyy 19 2.591010 1 P dzz
1557
2 0.628681 1 P s 1 0.202718 1 P s
1560
alpha - beta orbital overlaps
1561
-----------------------------
1564
alpha 1 2 3 4 5 6 7 8 9 10
1565
beta 1 2 3 4 5 6 8 7 9 10
1566
overlap 1.000 1.000 0.654 0.866 0.788 1.000 0.905 0.953 0.936 0.996
1569
alpha 11 12 13 14 15 16 17 18 19
1570
beta 12 11 13 15 14 17 18 16 19
1571
overlap 0.872 0.872 1.000 0.933 0.941 0.777 0.747 0.907 1.000
1573
--------------------------
1574
Expectation value of S2:
1575
--------------------------
1576
<S2> = 3.7502 (Exact = 3.7500)
1579
Parallel integral file used 1 records with 0 large values
1582
Task times cpu: 5.2s wall: 5.3s
1589
xc_inp: hfexch multiplicative factor not found.
1595
int_init: cando_txs set to always be F
1596
Caching 1-el integrals
1600
SCF calculation type: DFT
1601
Wavefunction type: spin polarized.
1603
No. of electrons : 15
1607
Spin multiplicity: 4
1608
Use of symmetry is: off; symmetry adaption is: off
1609
Maximum number of iterations: 30
1610
This is a Direct SCF calculation.
1611
AO basis - number of functions: 19
1613
Convergence on energy requested: 1.00D-06
1614
Convergence on density requested: 1.00D-05
1615
Convergence on gradient requested: 5.00D-04
1619
Hartree-Fock (Exact) Exchange 1.000
1620
LC-BNL 2007 Exchange Functional 1.000 local
1622
Range-Separation Parameters
1623
---------------------------
1631
Grid used for XC integration: medium
1632
Radial quadrature: Mura-Knowles
1633
Angular quadrature: Lebedev.
1634
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
1635
--- ---------- --------- --------- ---------
1638
Number of quadrature shells: 88
1639
Spatial weights used: Erf1
1641
Convergence Information
1642
-----------------------
1643
Convergence aids based upon iterative change in
1644
total energy or number of iterations.
1645
Levelshifting, if invoked, occurs when the
1646
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
1647
DIIS, if invoked, will attempt to extrapolate
1648
using up to (NFOCK): 10 stored Fock matrices.
1650
Damping( 0%) Levelshifting(0.5) DIIS
1651
--------------- ------------------- ---------------
1652
dE on: start ASAP start
1653
dE off: 2 iters 30 iters 30 iters
1656
Screening Tolerance Information
1657
-------------------------------
1658
Density screening/tol_rho: 1.00D-10
1659
AO Gaussian exp screening on grid/accAOfunc: 14
1660
CD Gaussian exp screening on grid/accCDfunc: 20
1661
XC Gaussian exp screening on grid/accXCfunc: 20
1662
Schwarz screening/accCoul: 1.00D-08
1665
Superposition of Atomic Density Guess
1666
-------------------------------------
1668
Sum of atomic energies: -340.59105084
1670
Non-variational initial energy
1671
------------------------------
1673
Total energy = -340.302856
1674
1-e energy = -471.084403
1675
2-e energy = 130.781547
1679
Time after variat. SCF: 7.5
1680
Time prior to 1st pass: 7.5
1682
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
1683
Record size in doubles = 12289 No. of grid_pts per rec = 3070
1684
Max. records in memory = 20 Max. recs in file = 56144
1687
Memory utilization after 1st SCF pass:
1688
Heap Space remaining (MW): 12.86 12860840
1689
Stack Space remaining (MW): 13.11 13106944
1691
convergence iter energy DeltaE RMS-Dens Diis-err time
1692
---------------- ----- ----------------- --------- --------- --------- ------
1693
d= 0,ls=0.0,diis 1 -339.0770569321 -3.39D+02 1.73D-02 9.31D-02 8.0
1696
d= 0,ls=0.0,diis 2 -339.0988044300 -2.17D-02 2.70D-03 5.90D-04 8.5
1698
d= 0,ls=0.0,diis 3 -339.0993771211 -5.73D-04 7.26D-04 3.93D-05 8.9
1700
d= 0,ls=0.0,diis 4 -339.0994382324 -6.11D-05 3.13D-04 3.49D-06 9.4
1702
d= 0,ls=0.0,diis 5 -339.0994477494 -9.52D-06 4.30D-05 1.09D-07 9.9
1704
d= 0,ls=0.0,diis 6 -339.0994479109 -1.61D-07 1.06D-05 6.30D-09 10.3
1706
d= 0,ls=0.0,diis 7 -339.0994479172 -6.33D-09 1.13D-07 1.30D-12 10.8
1710
Total DFT energy = -339.099447917209
1711
One electron energy = -471.079968852606
1712
Coulomb energy = 152.951441693444
1713
Exchange-Corr. energy = -20.970920758047
1714
Nuclear repulsion energy = 0.000000000000
1716
Numeric. integr. density = 14.999999989288
1718
Total iterative time = 3.4s
1722
DFT Final Alpha Molecular Orbital Analysis
1723
------------------------------------------
1725
Vector 1 Occ=1.000000D+00 E=-7.624966D+01
1726
MO Center= 4.2D-18, -3.3D-18, -2.5D-18, r^2= 4.1D-03
1727
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1728
----- ------------ --------------- ----- ------------ ---------------
1731
Vector 2 Occ=1.000000D+00 E=-6.540757D+00
1732
MO Center= 1.6D-16, -3.0D-17, -4.3D-17, r^2= 9.2D-02
1733
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1734
----- ------------ --------------- ----- ------------ ---------------
1735
2 1.036821 1 P s 1 0.297409 1 P s
1737
Vector 3 Occ=1.000000D+00 E=-4.779958D+00
1738
MO Center= -4.2D-17, 2.5D-17, 6.7D-17, r^2= 8.4D-02
1739
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1740
----- ------------ --------------- ----- ------------ ---------------
1741
7 0.919226 1 P pz 5 -0.320693 1 P px
1744
Vector 4 Occ=1.000000D+00 E=-4.779958D+00
1745
MO Center= -1.1D-16, -7.6D-17, 2.7D-17, r^2= 8.4D-02
1746
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1747
----- ------------ --------------- ----- ------------ ---------------
1748
5 0.938083 1 P px 7 0.296708 1 P pz
1750
Vector 5 Occ=1.000000D+00 E=-4.779958D+00
1751
MO Center= 1.2D-17, 1.5D-16, -9.8D-18, r^2= 8.4D-02
1752
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1753
----- ------------ --------------- ----- ------------ ---------------
1754
6 0.963364 1 P py 7 -0.234038 1 P pz
1756
Vector 6 Occ=1.000000D+00 E=-7.558272D-01
1757
MO Center= -2.9D-16, 1.2D-17, 2.7D-16, r^2= 1.2D+00
1758
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1759
----- ------------ --------------- ----- ------------ ---------------
1760
3 0.578273 1 P s 4 -0.485883 1 P s
1763
Vector 7 Occ=1.000000D+00 E=-3.685997D-01
1764
MO Center= 5.7D-17, 2.9D-17, -1.4D-16, r^2= 1.8D+00
1765
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1766
----- ------------ --------------- ----- ------------ ---------------
1767
10 0.776484 1 P pz 13 -0.350948 1 P pz
1770
Vector 8 Occ=1.000000D+00 E=-3.685997D-01
1771
MO Center= 8.4D-17, 1.0D-16, -1.0D-17, r^2= 1.8D+00
1772
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1773
----- ------------ --------------- ----- ------------ ---------------
1774
8 0.776008 1 P px 11 -0.350733 1 P px
1777
Vector 9 Occ=1.000000D+00 E=-3.685997D-01
1778
MO Center= -8.4D-17, -5.0D-16, -8.7D-18, r^2= 1.8D+00
1779
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1780
----- ------------ --------------- ----- ------------ ---------------
1781
9 0.777696 1 P py 12 -0.351496 1 P py
1784
Vector 10 Occ=0.000000D+00 E= 3.290938D-01
1785
MO Center= -6.6D-16, -2.1D-16, -4.3D-16, r^2= 4.5D+00
1786
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1787
----- ------------ --------------- ----- ------------ ---------------
1788
11 1.056966 1 P px 8 0.943447 1 P px
1789
13 0.644374 1 P pz 10 0.575167 1 P pz
1792
Vector 11 Occ=0.000000D+00 E= 3.290938D-01
1793
MO Center= -1.2D-15, 7.0D-17, 1.9D-15, r^2= 4.5D+00
1794
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1795
----- ------------ --------------- ----- ------------ ---------------
1796
13 1.057592 1 P pz 10 0.944006 1 P pz
1797
11 -0.650033 1 P px 8 -0.580219 1 P px
1800
Vector 12 Occ=0.000000D+00 E= 3.290938D-01
1801
MO Center= 3.6D-17, 1.0D-15, -1.9D-16, r^2= 4.5D+00
1802
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1803
----- ------------ --------------- ----- ------------ ---------------
1804
12 1.236795 1 P py 9 1.103961 1 P py
1807
Vector 13 Occ=0.000000D+00 E= 3.891654D-01
1808
MO Center= 1.8D-15, -1.2D-15, -1.4D-15, r^2= 3.0D+00
1809
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1810
----- ------------ --------------- ----- ------------ ---------------
1811
4 1.828165 1 P s 3 1.505786 1 P s
1813
Vector 14 Occ=0.000000D+00 E= 7.836795D-01
1814
MO Center= -1.8D-19, 3.0D-16, 2.4D-16, r^2= 8.9D-01
1815
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1816
----- ------------ --------------- ----- ------------ ---------------
1817
17 0.866941 1 P dyy 19 -0.865107 1 P dzz
1819
Vector 15 Occ=0.000000D+00 E= 7.836795D-01
1820
MO Center= -8.5D-17, 1.5D-16, 9.7D-17, r^2= 8.9D-01
1821
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1822
----- ------------ --------------- ----- ------------ ---------------
1823
14 0.999998 1 P dxx 19 -0.501588 1 P dzz
1824
17 -0.498411 1 P dyy
1826
Vector 16 Occ=0.000000D+00 E= 7.836795D-01
1827
MO Center= -2.3D-16, 5.7D-16, -1.7D-16, r^2= 8.9D-01
1828
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1829
----- ------------ --------------- ----- ------------ ---------------
1830
15 1.417048 1 P dxy 18 0.991192 1 P dyz
1832
Vector 17 Occ=0.000000D+00 E= 7.836795D-01
1833
MO Center= 8.8D-18, 1.1D-16, -2.0D-17, r^2= 8.9D-01
1834
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1835
----- ------------ --------------- ----- ------------ ---------------
1836
18 1.404761 1 P dyz 15 -0.995565 1 P dxy
1839
Vector 18 Occ=0.000000D+00 E= 7.836795D-01
1840
MO Center= 1.6D-16, -2.2D-17, -3.3D-17, r^2= 8.9D-01
1841
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1842
----- ------------ --------------- ----- ------------ ---------------
1843
16 1.719009 1 P dxz 18 -0.210201 1 P dyz
1845
Vector 19 Occ=0.000000D+00 E= 3.394485D+00
1846
MO Center= 1.4D-17, 1.8D-17, -1.8D-17, r^2= 7.5D-01
1847
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1848
----- ------------ --------------- ----- ------------ ---------------
1849
3 5.891139 1 P s 14 2.589850 1 P dxx
1850
17 2.589850 1 P dyy 19 2.589850 1 P dzz
1851
2 0.637667 1 P s 1 0.206535 1 P s
1854
DFT Final Beta Molecular Orbital Analysis
1855
-----------------------------------------
1857
Vector 1 Occ=1.000000D+00 E=-7.623649D+01
1858
MO Center= 7.6D-17, -7.7D-19, -3.3D-19, r^2= 4.1D-03
1859
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1860
----- ------------ --------------- ----- ------------ ---------------
1863
Vector 2 Occ=1.000000D+00 E=-6.524360D+00
1864
MO Center= 8.3D-14, -9.9D-17, 4.0D-17, r^2= 9.2D-02
1865
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1866
----- ------------ --------------- ----- ------------ ---------------
1867
2 1.038209 1 P s 1 0.297772 1 P s
1869
Vector 3 Occ=1.000000D+00 E=-4.760008D+00
1870
MO Center= 4.3D-15, -5.9D-15, 7.4D-15, r^2= 8.4D-02
1871
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1872
----- ------------ --------------- ----- ------------ ---------------
1873
7 0.767245 1 P pz 6 -0.617478 1 P py
1875
Vector 4 Occ=1.000000D+00 E=-4.760008D+00
1876
MO Center= -6.2D-14, 3.4D-15, -9.5D-15, r^2= 8.4D-02
1877
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1878
----- ------------ --------------- ----- ------------ ---------------
1881
Vector 5 Occ=1.000000D+00 E=-4.760008D+00
1882
MO Center= 5.5D-15, 2.6D-15, 2.1D-15, r^2= 8.4D-02
1883
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1884
----- ------------ --------------- ----- ------------ ---------------
1885
6 0.778086 1 P py 7 0.617564 1 P pz
1887
Vector 6 Occ=1.000000D+00 E=-5.506960D-01
1888
MO Center= -4.6D-13, 8.5D-17, -5.4D-17, r^2= 1.2D+00
1889
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1890
----- ------------ --------------- ----- ------------ ---------------
1891
3 0.655044 1 P s 4 -0.469445 1 P s
1894
Vector 7 Occ=0.000000D+00 E= 3.494584D-02
1895
MO Center= 3.1D-13, -2.0D-14, -4.4D-14, r^2= 2.6D+00
1896
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1897
----- ------------ --------------- ----- ------------ ---------------
1898
13 0.551642 1 P pz 10 -0.479781 1 P pz
1899
12 0.250900 1 P py 9 -0.218216 1 P py
1902
Vector 8 Occ=0.000000D+00 E= 3.494584D-02
1903
MO Center= 3.1D-13, 2.9D-14, -1.3D-14, r^2= 2.6D+00
1904
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1905
----- ------------ --------------- ----- ------------ ---------------
1906
12 0.551654 1 P py 9 -0.479792 1 P py
1907
13 -0.250889 1 P pz 10 0.218206 1 P pz
1910
Vector 9 Occ=0.000000D+00 E= 3.494584D-02
1911
MO Center= -7.5D-12, -9.1D-15, 5.7D-14, r^2= 2.6D+00
1912
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1913
----- ------------ --------------- ----- ------------ ---------------
1914
11 0.606015 1 P px 8 -0.527071 1 P px
1917
Vector 10 Occ=0.000000D+00 E= 4.036683D-01
1918
MO Center= 6.7D-13, 5.4D-16, 2.5D-14, r^2= 3.7D+00
1919
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1920
----- ------------ --------------- ----- ------------ ---------------
1921
10 1.247966 1 P pz 13 1.139982 1 P pz
1924
Vector 11 Occ=0.000000D+00 E= 4.036683D-01
1925
MO Center= 6.7D-13, -6.4D-14, 1.5D-15, r^2= 3.7D+00
1926
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1927
----- ------------ --------------- ----- ------------ ---------------
1928
9 1.247962 1 P py 12 1.139979 1 P py
1931
Vector 12 Occ=0.000000D+00 E= 4.036683D-01
1932
MO Center= 2.6D-11, 6.3D-14, -2.8D-14, r^2= 3.7D+00
1933
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1934
----- ------------ --------------- ----- ------------ ---------------
1935
8 1.248327 1 P px 11 1.140312 1 P px
1938
Vector 13 Occ=0.000000D+00 E= 4.553459D-01
1939
MO Center= -1.7D-11, 3.2D-17, 1.1D-15, r^2= 3.0D+00
1940
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1941
----- ------------ --------------- ----- ------------ ---------------
1942
4 1.832469 1 P s 3 1.495352 1 P s
1944
Vector 14 Occ=0.000000D+00 E= 9.308702D-01
1945
MO Center= -2.1D-14, 6.6D-16, -3.1D-16, r^2= 8.9D-01
1946
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1947
----- ------------ --------------- ----- ------------ ---------------
1948
17 0.921861 1 P dyy 19 -0.796534 1 P dzz
1950
Vector 15 Occ=0.000000D+00 E= 9.308702D-01
1951
MO Center= -1.3D-12, 7.6D-17, 3.0D-16, r^2= 8.9D-01
1952
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1953
----- ------------ --------------- ----- ------------ ---------------
1954
14 0.992116 1 P dxx 19 -0.604594 1 P dzz
1955
17 -0.387522 1 P dyy
1957
Vector 16 Occ=0.000000D+00 E= 9.308702D-01
1958
MO Center= -9.7D-13, -8.2D-14, -1.1D-13, r^2= 8.9D-01
1959
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1960
----- ------------ --------------- ----- ------------ ---------------
1961
15 1.396028 1 P dxy 16 0.994483 1 P dxz
1964
Vector 17 Occ=0.000000D+00 E= 9.308702D-01
1965
MO Center= -9.2D-13, -2.0D-13, 1.5D-13, r^2= 8.9D-01
1966
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1967
----- ------------ --------------- ----- ------------ ---------------
1968
16 1.320073 1 P dxz 15 -1.022538 1 P dxy
1971
Vector 18 Occ=0.000000D+00 E= 9.308702D-01
1972
MO Center= -9.0D-14, 2.8D-13, -4.0D-14, r^2= 8.9D-01
1973
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1974
----- ------------ --------------- ----- ------------ ---------------
1975
18 1.651081 1 P dyz 16 -0.518083 1 P dxz
1977
Vector 19 Occ=0.000000D+00 E= 3.466345D+00
1978
MO Center= 5.0D-14, -1.1D-18, 4.8D-18, r^2= 7.5D-01
1979
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1980
----- ------------ --------------- ----- ------------ ---------------
1981
3 5.885761 1 P s 14 2.589750 1 P dxx
1982
17 2.589750 1 P dyy 19 2.589750 1 P dzz
1983
2 0.633446 1 P s 1 0.205538 1 P s
1986
alpha - beta orbital overlaps
1987
-----------------------------
1990
alpha 1 2 3 4 5 6 7 8 9 10
1991
beta 1 2 5 4 3 6 7 9 8 12
1992
overlap 1.000 1.000 0.747 0.968 0.774 1.000 0.878 0.974 0.881 0.831
1995
alpha 11 12 13 14 15 16 17 18 19
1996
beta 10 11 13 14 15 16 18 17 19
1997
overlap 0.832 0.975 1.000 0.992 0.992 0.774 0.716 0.714 1.000
1999
--------------------------
2000
Expectation value of S2:
2001
--------------------------
2002
<S2> = 3.7502 (Exact = 3.7500)
2005
Task times cpu: 3.5s wall: 3.5s
2012
xc_inp: hfexch multiplicative factor not found.
2018
int_init: cando_txs set to always be F
2019
Caching 1-el integrals
2023
SCF calculation type: DFT
2024
Wavefunction type: spin polarized.
2026
No. of electrons : 15
2030
Spin multiplicity: 4
2031
Use of symmetry is: off; symmetry adaption is: off
2032
Maximum number of iterations: 30
2033
This is a Direct SCF calculation.
2034
AO basis - number of functions: 19
2036
Convergence on energy requested: 1.00D-06
2037
Convergence on density requested: 1.00D-05
2038
Convergence on gradient requested: 5.00D-04
2042
Hartree-Fock (Exact) Exchange 1.000
2043
CAM-Becke88 Exchange Functional 1.000
2045
Range-Separation Parameters
2046
---------------------------
2054
Grid used for XC integration: medium
2055
Radial quadrature: Mura-Knowles
2056
Angular quadrature: Lebedev.
2057
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
2058
--- ---------- --------- --------- ---------
2061
Number of quadrature shells: 88
2062
Spatial weights used: Erf1
2064
Convergence Information
2065
-----------------------
2066
Convergence aids based upon iterative change in
2067
total energy or number of iterations.
2068
Levelshifting, if invoked, occurs when the
2069
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
2070
DIIS, if invoked, will attempt to extrapolate
2071
using up to (NFOCK): 10 stored Fock matrices.
2073
Damping( 0%) Levelshifting(0.5) DIIS
2074
--------------- ------------------- ---------------
2075
dE on: start ASAP start
2076
dE off: 2 iters 30 iters 30 iters
2079
Screening Tolerance Information
2080
-------------------------------
2081
Density screening/tol_rho: 1.00D-10
2082
AO Gaussian exp screening on grid/accAOfunc: 14
2083
CD Gaussian exp screening on grid/accCDfunc: 20
2084
XC Gaussian exp screening on grid/accXCfunc: 20
2085
Schwarz screening/accCoul: 1.00D-08
2088
Superposition of Atomic Density Guess
2089
-------------------------------------
2091
Sum of atomic energies: -340.59105084
2093
Non-variational initial energy
2094
------------------------------
2096
Total energy = -340.302856
2097
1-e energy = -471.084403
2098
2-e energy = 130.781547
2102
Time after variat. SCF: 10.9
2103
Time prior to 1st pass: 10.9
2105
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
2106
Record size in doubles = 12289 No. of grid_pts per rec = 3070
2107
Max. records in memory = 20 Max. recs in file = 56144
2110
Memory utilization after 1st SCF pass:
2111
Heap Space remaining (MW): 12.86 12860840
2112
Stack Space remaining (MW): 13.11 13106944
2114
convergence iter energy DeltaE RMS-Dens Diis-err time
2115
---------------- ----- ----------------- --------- --------- --------- ------
2116
d= 0,ls=0.0,diis 1 -340.5386500478 -3.41D+02 1.79D-02 3.55D-02 11.9
2119
d= 0,ls=0.0,diis 2 -340.5542951446 -1.56D-02 3.33D-03 8.47D-04 12.9
2121
d= 0,ls=0.0,diis 3 -340.5549831915 -6.88D-04 1.03D-03 6.98D-05 13.9
2123
d= 0,ls=0.0,diis 4 -340.5550257901 -4.26D-05 1.30D-04 3.06D-06 14.8
2125
d= 0,ls=0.0,diis 5 -340.5550292376 -3.45D-06 7.15D-05 1.39D-07 15.8
2127
d= 0,ls=0.0,diis 6 -340.5550296983 -4.61D-07 3.91D-06 7.60D-10 16.7
2131
Total DFT energy = -340.555029698276
2132
One electron energy = -471.219129543328
2133
Coulomb energy = 153.113283865828
2134
Exchange-Corr. energy = -22.449184020776
2135
Nuclear repulsion energy = 0.000000000000
2137
Numeric. integr. density = 14.999999988785
2139
Total iterative time = 5.8s
2143
DFT Final Alpha Molecular Orbital Analysis
2144
------------------------------------------
2146
Vector 1 Occ=1.000000D+00 E=-7.715240D+01
2147
MO Center= -2.8D-19, -3.8D-18, -3.4D-18, r^2= 4.1D-03
2148
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2149
----- ------------ --------------- ----- ------------ ---------------
2152
Vector 2 Occ=1.000000D+00 E=-6.621777D+00
2153
MO Center= -1.9D-17, -2.6D-17, -1.4D-17, r^2= 9.1D-02
2154
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2155
----- ------------ --------------- ----- ------------ ---------------
2156
2 1.042564 1 P s 1 0.297922 1 P s
2158
Vector 3 Occ=1.000000D+00 E=-4.787580D+00
2159
MO Center= -4.4D-17, 5.1D-17, -1.1D-17, r^2= 8.3D-02
2160
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2161
----- ------------ --------------- ----- ------------ ---------------
2162
6 0.973871 1 P py 7 -0.163635 1 P pz
2164
Vector 4 Occ=1.000000D+00 E=-4.787580D+00
2165
MO Center= 2.9D-17, 2.1D-17, 2.3D-18, r^2= 8.3D-02
2166
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2167
----- ------------ --------------- ----- ------------ ---------------
2170
Vector 5 Occ=1.000000D+00 E=-4.787580D+00
2171
MO Center= 9.7D-17, -4.0D-18, 2.5D-17, r^2= 8.3D-02
2172
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2173
----- ------------ --------------- ----- ------------ ---------------
2176
Vector 6 Occ=1.000000D+00 E=-6.608415D-01
2177
MO Center= -1.9D-16, -2.2D-16, -4.0D-17, r^2= 1.2D+00
2178
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2179
----- ------------ --------------- ----- ------------ ---------------
2180
3 0.598149 1 P s 4 -0.462735 1 P s
2183
Vector 7 Occ=1.000000D+00 E=-3.051811D-01
2184
MO Center= 7.1D-17, 3.2D-16, 2.5D-16, r^2= 1.8D+00
2185
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2186
----- ------------ --------------- ----- ------------ ---------------
2187
10 0.553203 1 P pz 9 0.486849 1 P py
2188
13 -0.257937 1 P pz 8 0.228447 1 P px
2189
12 -0.226999 1 P py 7 -0.195280 1 P pz
2192
Vector 8 Occ=1.000000D+00 E=-3.051811D-01
2193
MO Center= 1.5D-17, 2.6D-16, -6.3D-17, r^2= 1.8D+00
2194
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2195
----- ------------ --------------- ----- ------------ ---------------
2196
8 0.703272 1 P px 11 -0.327908 1 P px
2197
10 -0.315931 1 P pz 5 -0.248254 1 P px
2199
Vector 9 Occ=1.000000D+00 E=-3.051811D-01
2200
MO Center= -4.6D-18, -2.0D-16, 1.1D-16, r^2= 1.8D+00
2201
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2202
----- ------------ --------------- ----- ------------ ---------------
2203
9 0.597814 1 P py 10 -0.435199 1 P pz
2204
12 -0.278737 1 P py 8 -0.220147 1 P px
2205
6 -0.211028 1 P py 13 0.202916 1 P pz
2208
Vector 10 Occ=0.000000D+00 E= 2.837650D-01
2209
MO Center= 4.4D-15, 3.0D-17, -1.8D-16, r^2= 4.5D+00
2210
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2211
----- ------------ --------------- ----- ------------ ---------------
2212
11 1.239736 1 P px 8 1.113548 1 P px
2215
Vector 11 Occ=0.000000D+00 E= 2.837650D-01
2216
MO Center= -5.2D-17, 1.3D-15, 1.0D-17, r^2= 4.5D+00
2217
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2218
----- ------------ --------------- ----- ------------ ---------------
2219
12 1.239236 1 P py 9 1.113099 1 P py
2222
Vector 12 Occ=0.000000D+00 E= 2.837650D-01
2223
MO Center= -8.5D-17, 2.1D-16, -5.6D-15, r^2= 4.5D+00
2224
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2225
----- ------------ --------------- ----- ------------ ---------------
2226
13 1.239654 1 P pz 10 1.113474 1 P pz
2229
Vector 13 Occ=0.000000D+00 E= 3.314999D-01
2230
MO Center= -4.2D-15, -1.7D-15, 5.5D-15, r^2= 3.0D+00
2231
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2232
----- ------------ --------------- ----- ------------ ---------------
2233
4 1.834154 1 P s 3 1.504535 1 P s
2235
Vector 14 Occ=0.000000D+00 E= 7.083500D-01
2236
MO Center= -2.3D-17, 6.8D-17, 1.1D-16, r^2= 8.9D-01
2237
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2238
----- ------------ --------------- ----- ------------ ---------------
2239
18 1.395548 1 P dyz 15 -0.777410 1 P dxy
2240
16 -0.665297 1 P dxz
2242
Vector 15 Occ=0.000000D+00 E= 7.083500D-01
2243
MO Center= 1.4D-16, 2.6D-16, 3.0D-16, r^2= 8.9D-01
2244
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2245
----- ------------ --------------- ----- ------------ ---------------
2246
16 1.396268 1 P dxz 18 0.906510 1 P dyz
2249
Vector 16 Occ=0.000000D+00 E= 7.083500D-01
2250
MO Center= -8.2D-18, 8.2D-17, 9.0D-18, r^2= 8.9D-01
2251
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2252
----- ------------ --------------- ----- ------------ ---------------
2253
15 0.926895 1 P dxy 17 -0.739738 1 P dyy
2254
16 -0.644341 1 P dxz 19 0.445988 1 P dzz
2255
14 0.293750 1 P dxx 18 0.246728 1 P dyz
2257
Vector 17 Occ=0.000000D+00 E= 7.083500D-01
2258
MO Center= -6.7D-17, 4.0D-16, -1.1D-16, r^2= 8.9D-01
2259
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2260
----- ------------ --------------- ----- ------------ ---------------
2261
15 1.167566 1 P dxy 17 0.648295 1 P dyy
2262
16 -0.430072 1 P dxz 18 0.411864 1 P dyz
2263
19 -0.397180 1 P dzz 14 -0.251115 1 P dxx
2265
Vector 18 Occ=0.000000D+00 E= 7.083500D-01
2266
MO Center= 9.5D-17, 1.1D-17, 1.1D-16, r^2= 8.9D-01
2267
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2268
----- ------------ --------------- ----- ------------ ---------------
2269
14 0.921937 1 P dxx 19 -0.792951 1 P dzz
2271
Vector 19 Occ=0.000000D+00 E= 3.312785D+00
2272
MO Center= -1.3D-17, -8.9D-17, -8.0D-17, r^2= 7.5D-01
2273
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2274
----- ------------ --------------- ----- ------------ ---------------
2275
3 5.889379 1 P s 14 2.589935 1 P dxx
2276
17 2.589935 1 P dyy 19 2.589935 1 P dzz
2277
2 0.631863 1 P s 1 0.203896 1 P s
2280
DFT Final Beta Molecular Orbital Analysis
2281
-----------------------------------------
2283
Vector 1 Occ=1.000000D+00 E=-7.713895D+01
2284
MO Center= 8.6D-19, -1.1D-18, -1.4D-18, r^2= 4.1D-03
2285
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2286
----- ------------ --------------- ----- ------------ ---------------
2289
Vector 2 Occ=1.000000D+00 E=-6.606481D+00
2290
MO Center= 1.9D-17, -1.1D-16, -2.1D-17, r^2= 9.0D-02
2291
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2292
----- ------------ --------------- ----- ------------ ---------------
2293
2 1.043314 1 P s 1 0.298071 1 P s
2295
Vector 3 Occ=1.000000D+00 E=-4.765230D+00
2296
MO Center= -1.0D-17, 4.0D-17, -3.1D-17, r^2= 8.3D-02
2297
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2298
----- ------------ --------------- ----- ------------ ---------------
2299
7 0.977380 1 P pz 6 -0.171303 1 P py
2301
Vector 4 Occ=1.000000D+00 E=-4.765230D+00
2302
MO Center= 5.7D-17, 5.9D-17, 1.4D-17, r^2= 8.3D-02
2303
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2304
----- ------------ --------------- ----- ------------ ---------------
2305
6 0.866853 1 P py 5 0.451500 1 P px
2308
Vector 5 Occ=1.000000D+00 E=-4.765230D+00
2309
MO Center= -2.8D-17, 2.5D-17, 5.3D-17, r^2= 8.3D-02
2310
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2311
----- ------------ --------------- ----- ------------ ---------------
2312
5 0.883609 1 P px 6 -0.459388 1 P py
2314
Vector 6 Occ=1.000000D+00 E=-4.871710D-01
2315
MO Center= 1.2D-16, 1.5D-16, -9.7D-17, r^2= 1.2D+00
2316
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2317
----- ------------ --------------- ----- ------------ ---------------
2318
3 0.654610 1 P s 4 -0.467994 1 P s
2321
Vector 7 Occ=0.000000D+00 E=-1.125574D-02
2322
MO Center= 5.1D-18, 5.6D-17, -9.0D-18, r^2= 2.4D+00
2323
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2324
----- ------------ --------------- ----- ------------ ---------------
2325
9 0.585457 1 P py 12 -0.535995 1 P py
2328
Vector 8 Occ=0.000000D+00 E=-1.125574D-02
2329
MO Center= -3.0D-16, 1.6D-17, -1.3D-16, r^2= 2.4D+00
2330
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2331
----- ------------ --------------- ----- ------------ ---------------
2332
8 0.589556 1 P px 11 -0.539748 1 P px
2335
Vector 9 Occ=0.000000D+00 E=-1.125574D-02
2336
MO Center= 7.3D-17, 3.1D-17, -3.6D-17, r^2= 2.4D+00
2337
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2338
----- ------------ --------------- ----- ------------ ---------------
2339
10 0.589410 1 P pz 13 -0.539614 1 P pz
2342
Vector 10 Occ=0.000000D+00 E= 3.562863D-01
2343
MO Center= 1.2D-15, -1.4D-16, 9.8D-17, r^2= 3.9D+00
2344
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2345
----- ------------ --------------- ----- ------------ ---------------
2346
8 1.207448 1 P px 11 1.161135 1 P px
2349
Vector 11 Occ=0.000000D+00 E= 3.562863D-01
2350
MO Center= -4.7D-17, -4.0D-16, 1.2D-16, r^2= 3.9D+00
2351
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2352
----- ------------ --------------- ----- ------------ ---------------
2353
9 1.195442 1 P py 12 1.149589 1 P py
2354
6 -0.304698 1 P py 10 -0.175785 1 P pz
2355
13 -0.169042 1 P pz 8 0.154208 1 P px
2357
Vector 12 Occ=0.000000D+00 E= 3.562863D-01
2358
MO Center= 1.8D-16, -1.3D-16, -6.7D-16, r^2= 3.9D+00
2359
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2360
----- ------------ --------------- ----- ------------ ---------------
2361
10 1.203451 1 P pz 13 1.157291 1 P pz
2362
7 -0.306739 1 P pz 9 0.182803 1 P py
2365
Vector 13 Occ=0.000000D+00 E= 4.088437D-01
2366
MO Center= -1.0D-15, 8.8D-16, 5.9D-16, r^2= 3.0D+00
2367
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2368
----- ------------ --------------- ----- ------------ ---------------
2369
4 1.832826 1 P s 3 1.516667 1 P s
2371
Vector 14 Occ=0.000000D+00 E= 8.508405D-01
2372
MO Center= 2.5D-16, 1.6D-16, -2.2D-16, r^2= 8.9D-01
2373
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2374
----- ------------ --------------- ----- ------------ ---------------
2375
16 1.135667 1 P dxz 15 -0.998086 1 P dxy
2378
Vector 15 Occ=0.000000D+00 E= 8.508405D-01
2379
MO Center= -6.0D-16, 3.7D-16, 5.1D-17, r^2= 8.9D-01
2380
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2381
----- ------------ --------------- ----- ------------ ---------------
2382
16 1.279246 1 P dxz 18 -0.992158 1 P dyz
2385
Vector 16 Occ=0.000000D+00 E= 8.508405D-01
2386
MO Center= -2.3D-16, -1.9D-16, -1.6D-16, r^2= 8.9D-01
2387
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2388
----- ------------ --------------- ----- ------------ ---------------
2389
15 1.273881 1 P dxy 18 1.139555 1 P dyz
2392
Vector 17 Occ=0.000000D+00 E= 8.508405D-01
2393
MO Center= -1.5D-16, 2.2D-16, 3.3D-16, r^2= 8.9D-01
2394
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2395
----- ------------ --------------- ----- ------------ ---------------
2396
19 0.991361 1 P dzz 17 -0.608937 1 P dyy
2397
14 -0.382424 1 P dxx
2399
Vector 18 Occ=0.000000D+00 E= 8.508405D-01
2400
MO Center= 3.1D-16, 1.7D-16, 5.3D-18, r^2= 8.9D-01
2401
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2402
----- ------------ --------------- ----- ------------ ---------------
2403
14 0.923008 1 P dxx 17 -0.792722 1 P dyy
2405
Vector 19 Occ=0.000000D+00 E= 3.383317D+00
2406
MO Center= 2.2D-17, -1.8D-17, 6.9D-18, r^2= 7.5D-01
2407
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2408
----- ------------ --------------- ----- ------------ ---------------
2409
3 5.880245 1 P s 14 2.590204 1 P dxx
2410
17 2.590204 1 P dyy 19 2.590204 1 P dzz
2411
2 0.628175 1 P s 1 0.202855 1 P s
2414
alpha - beta orbital overlaps
2415
-----------------------------
2418
alpha 1 2 3 4 5 6 7 8 9 10
2419
beta 1 2 4 3 5 6 9 8 7 10
2420
overlap 1.000 1.000 0.763 0.948 0.805 1.000 0.769 0.894 0.855 0.976
2423
alpha 11 12 13 14 15 16 17 18 19
2424
beta 11 12 13 15 16 17 16 17 19
2425
overlap 0.962 0.971 1.000 0.905 0.648 0.521 0.598 0.706 1.000
2427
--------------------------
2428
Expectation value of S2:
2429
--------------------------
2430
<S2> = 3.7501 (Exact = 3.7500)
2433
Task times cpu: 5.9s wall: 5.9s
2440
xc_inp: hfexch multiplicative factor not found.
2446
int_init: cando_txs set to always be F
2447
Caching 1-el integrals
2451
SCF calculation type: DFT
2452
Wavefunction type: spin polarized.
2454
No. of electrons : 15
2458
Spin multiplicity: 4
2459
Use of symmetry is: off; symmetry adaption is: off
2460
Maximum number of iterations: 30
2461
This is a Direct SCF calculation.
2462
AO basis - number of functions: 19
2464
Convergence on energy requested: 1.00D-06
2465
Convergence on density requested: 1.00D-05
2466
Convergence on gradient requested: 5.00D-04
2470
Hartree-Fock (Exact) Exchange 1.000
2471
CAM-LSD Exchange Functional 1.000 local
2473
Range-Separation Parameters
2474
---------------------------
2482
Grid used for XC integration: medium
2483
Radial quadrature: Mura-Knowles
2484
Angular quadrature: Lebedev.
2485
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
2486
--- ---------- --------- --------- ---------
2489
Number of quadrature shells: 88
2490
Spatial weights used: Erf1
2492
Convergence Information
2493
-----------------------
2494
Convergence aids based upon iterative change in
2495
total energy or number of iterations.
2496
Levelshifting, if invoked, occurs when the
2497
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
2498
DIIS, if invoked, will attempt to extrapolate
2499
using up to (NFOCK): 10 stored Fock matrices.
2501
Damping( 0%) Levelshifting(0.5) DIIS
2502
--------------- ------------------- ---------------
2503
dE on: start ASAP start
2504
dE off: 2 iters 30 iters 30 iters
2507
Screening Tolerance Information
2508
-------------------------------
2509
Density screening/tol_rho: 1.00D-10
2510
AO Gaussian exp screening on grid/accAOfunc: 14
2511
CD Gaussian exp screening on grid/accCDfunc: 20
2512
XC Gaussian exp screening on grid/accXCfunc: 20
2513
Schwarz screening/accCoul: 1.00D-08
2516
Superposition of Atomic Density Guess
2517
-------------------------------------
2519
Sum of atomic energies: -340.59105084
2521
Non-variational initial energy
2522
------------------------------
2524
Total energy = -340.302856
2525
1-e energy = -471.084403
2526
2-e energy = 130.781547
2530
Time after variat. SCF: 16.8
2531
Time prior to 1st pass: 16.8
2533
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
2534
Record size in doubles = 12289 No. of grid_pts per rec = 3070
2535
Max. records in memory = 20 Max. recs in file = 56144
2538
Memory utilization after 1st SCF pass:
2539
Heap Space remaining (MW): 12.86 12860840
2540
Stack Space remaining (MW): 13.11 13106944
2542
convergence iter energy DeltaE RMS-Dens Diis-err time
2543
---------------- ----- ----------------- --------- --------- --------- ------
2544
d= 0,ls=0.0,diis 1 -339.7998876703 -3.40D+02 1.51D-02 3.40D-02 17.3
2547
d= 0,ls=0.0,diis 2 -339.8146579288 -1.48D-02 2.54D-03 5.82D-04 17.7
2549
d= 0,ls=0.0,diis 3 -339.8152175490 -5.60D-04 6.91D-04 3.58D-05 18.1
2551
d= 0,ls=0.0,diis 4 -339.8152761266 -5.86D-05 2.82D-04 2.99D-06 18.6
2553
d= 0,ls=0.0,diis 5 -339.8152858375 -9.71D-06 5.67D-05 1.40D-07 19.0
2555
d= 0,ls=0.0,diis 6 -339.8152860976 -2.60D-07 9.70D-06 5.09D-09 19.4
2559
Total DFT energy = -339.815286097556
2560
One electron energy = -471.192224167486
2561
Coulomb energy = 153.087349424961
2562
Exchange-Corr. energy = -21.710411355031
2563
Nuclear repulsion energy = 0.000000000000
2565
Numeric. integr. density = 14.999999988815
2567
Total iterative time = 2.6s
2571
DFT Final Alpha Molecular Orbital Analysis
2572
------------------------------------------
2574
Vector 1 Occ=1.000000D+00 E=-7.805597D+01
2575
MO Center= 5.8D-18, 6.6D-19, 3.2D-18, r^2= 4.1D-03
2576
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2577
----- ------------ --------------- ----- ------------ ---------------
2580
Vector 2 Occ=1.000000D+00 E=-6.971299D+00
2581
MO Center= -2.1D-17, -9.9D-17, -1.4D-17, r^2= 9.0D-02
2582
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2583
----- ------------ --------------- ----- ------------ ---------------
2584
2 1.043891 1 P s 1 0.299096 1 P s
2586
Vector 3 Occ=1.000000D+00 E=-5.048375D+00
2587
MO Center= 4.7D-17, 1.3D-17, 1.3D-17, r^2= 8.3D-02
2588
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2589
----- ------------ --------------- ----- ------------ ---------------
2590
5 0.865729 1 P px 6 0.378601 1 P py
2593
Vector 4 Occ=1.000000D+00 E=-5.048375D+00
2594
MO Center= -3.4D-17, -2.3D-17, 2.1D-17, r^2= 8.3D-02
2595
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2596
----- ------------ --------------- ----- ------------ ---------------
2597
7 0.898806 1 P pz 5 0.397624 1 P px
2600
Vector 5 Occ=1.000000D+00 E=-5.048375D+00
2601
MO Center= 1.6D-18, 4.1D-17, -4.1D-17, r^2= 8.3D-02
2602
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2603
----- ------------ --------------- ----- ------------ ---------------
2604
6 0.906983 1 P py 5 -0.290588 1 P px
2607
Vector 6 Occ=1.000000D+00 E=-7.580843D-01
2608
MO Center= 1.0D-16, -5.4D-17, -1.1D-16, r^2= 1.2D+00
2609
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2610
----- ------------ --------------- ----- ------------ ---------------
2611
3 0.579989 1 P s 4 -0.472646 1 P s
2614
Vector 7 Occ=1.000000D+00 E=-3.634775D-01
2615
MO Center= 5.0D-17, -3.7D-17, -9.8D-17, r^2= 1.8D+00
2616
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2617
----- ------------ --------------- ----- ------------ ---------------
2618
10 0.762365 1 P pz 13 -0.354925 1 P pz
2621
Vector 8 Occ=1.000000D+00 E=-3.634775D-01
2622
MO Center= 9.4D-17, -5.4D-17, 1.4D-18, r^2= 1.8D+00
2623
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2624
----- ------------ --------------- ----- ------------ ---------------
2625
9 0.598553 1 P py 8 0.472165 1 P px
2626
12 -0.278661 1 P py 11 -0.219820 1 P px
2627
6 -0.210202 1 P py 5 -0.165817 1 P px
2629
Vector 9 Occ=1.000000D+00 E=-3.634775D-01
2630
MO Center= -4.9D-17, 6.0D-17, 2.3D-17, r^2= 1.8D+00
2631
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2632
----- ------------ --------------- ----- ------------ ---------------
2633
8 0.605795 1 P px 9 -0.478331 1 P py
2634
11 -0.282032 1 P px 12 0.222691 1 P py
2635
5 -0.212746 1 P px 6 0.167982 1 P py
2637
Vector 10 Occ=0.000000D+00 E= 3.297085D-01
2638
MO Center= 2.2D-16, -1.4D-16, -6.2D-17, r^2= 4.5D+00
2639
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2640
----- ------------ --------------- ----- ------------ ---------------
2641
11 1.142602 1 P px 8 1.026009 1 P px
2642
12 -0.421101 1 P py 9 -0.378131 1 P py
2643
5 -0.250687 1 P px 13 -0.235804 1 P pz
2646
Vector 11 Occ=0.000000D+00 E= 3.297085D-01
2647
MO Center= -1.6D-16, -3.4D-17, 1.9D-16, r^2= 4.5D+00
2648
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2649
----- ------------ --------------- ----- ------------ ---------------
2650
12 1.149914 1 P py 9 1.032574 1 P py
2651
11 0.364134 1 P px 8 0.326977 1 P px
2652
13 -0.289093 1 P pz 10 -0.259593 1 P pz
2655
Vector 12 Occ=0.000000D+00 E= 3.297085D-01
2656
MO Center= -3.0D-16, -2.7D-16, -1.0D-15, r^2= 4.5D+00
2657
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2658
----- ------------ --------------- ----- ------------ ---------------
2659
13 1.182916 1 P pz 10 1.062210 1 P pz
2660
11 0.316759 1 P px 8 0.284436 1 P px
2661
7 -0.259532 1 P pz 12 0.197085 1 P py
2664
Vector 13 Occ=0.000000D+00 E= 3.833834D-01
2665
MO Center= 2.0D-16, 2.5D-17, 1.1D-15, r^2= 3.0D+00
2666
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2667
----- ------------ --------------- ----- ------------ ---------------
2668
4 1.831643 1 P s 3 1.484656 1 P s
2670
Vector 14 Occ=0.000000D+00 E= 7.901117D-01
2671
MO Center= 6.5D-17, 2.8D-16, -2.6D-16, r^2= 8.9D-01
2672
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2673
----- ------------ --------------- ----- ------------ ---------------
2674
18 1.700678 1 P dyz 16 0.315805 1 P dxz
2676
Vector 15 Occ=0.000000D+00 E= 7.901117D-01
2677
MO Center= 3.7D-16, 3.9D-16, -1.9D-17, r^2= 8.9D-01
2678
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2679
----- ------------ --------------- ----- ------------ ---------------
2680
15 1.717529 1 P dxy 16 -0.170776 1 P dxz
2682
Vector 16 Occ=0.000000D+00 E= 7.901117D-01
2683
MO Center= 8.7D-17, -1.1D-17, 2.0D-16, r^2= 8.9D-01
2684
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2685
----- ------------ --------------- ----- ------------ ---------------
2686
16 1.694105 1 P dxz 18 -0.305916 1 P dyz
2689
Vector 17 Occ=0.000000D+00 E= 7.901117D-01
2690
MO Center= 7.4D-17, 4.3D-17, -1.5D-16, r^2= 8.9D-01
2691
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2692
----- ------------ --------------- ----- ------------ ---------------
2693
14 0.929174 1 P dxx 19 -0.782694 1 P dzz
2695
Vector 18 Occ=0.000000D+00 E= 7.901117D-01
2696
MO Center= -1.5D-16, -9.3D-18, -1.5D-16, r^2= 8.9D-01
2697
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2698
----- ------------ --------------- ----- ------------ ---------------
2699
17 0.988025 1 P dyy 19 -0.622015 1 P dzz
2700
14 -0.366011 1 P dxx
2702
Vector 19 Occ=0.000000D+00 E= 3.453892D+00
2703
MO Center= 2.5D-17, 8.5D-18, -9.5D-20, r^2= 7.4D-01
2704
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2705
----- ------------ --------------- ----- ------------ ---------------
2706
3 5.896172 1 P s 14 2.589333 1 P dxx
2707
17 2.589333 1 P dyy 19 2.589333 1 P dzz
2708
2 0.631737 1 P s 1 0.204250 1 P s
2711
DFT Final Beta Molecular Orbital Analysis
2712
-----------------------------------------
2714
Vector 1 Occ=1.000000D+00 E=-7.803873D+01
2715
MO Center= -2.1D-18, -2.9D-18, -3.5D-18, r^2= 4.1D-03
2716
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2717
----- ------------ --------------- ----- ------------ ---------------
2720
Vector 2 Occ=1.000000D+00 E=-6.952337D+00
2721
MO Center= -1.8D-17, -5.7D-17, 7.5D-17, r^2= 9.0D-02
2722
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2723
----- ------------ --------------- ----- ------------ ---------------
2724
2 1.044750 1 P s 1 0.299229 1 P s
2726
Vector 3 Occ=1.000000D+00 E=-5.017975D+00
2727
MO Center= 1.7D-17, 2.1D-17, -7.9D-17, r^2= 8.3D-02
2728
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2729
----- ------------ --------------- ----- ------------ ---------------
2730
7 0.888101 1 P pz 5 -0.386243 1 P px
2733
Vector 4 Occ=1.000000D+00 E=-5.017975D+00
2734
MO Center= -8.0D-18, 2.1D-17, -5.3D-17, r^2= 8.3D-02
2735
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2736
----- ------------ --------------- ----- ------------ ---------------
2737
5 0.887109 1 P px 7 0.426348 1 P pz
2740
Vector 5 Occ=1.000000D+00 E=-5.017975D+00
2741
MO Center= -1.1D-17, 1.8D-17, 1.3D-17, r^2= 8.3D-02
2742
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2743
----- ------------ --------------- ----- ------------ ---------------
2744
6 0.956116 1 P py 5 -0.237356 1 P px
2746
Vector 6 Occ=1.000000D+00 E=-5.407350D-01
2747
MO Center= 2.4D-17, 1.2D-16, -3.3D-17, r^2= 1.2D+00
2748
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2749
----- ------------ --------------- ----- ------------ ---------------
2750
3 0.626582 1 P s 4 -0.478790 1 P s
2753
Vector 7 Occ=0.000000D+00 E= 3.294668D-02
2754
MO Center= 5.8D-17, -1.1D-16, 9.3D-18, r^2= 2.6D+00
2755
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2756
----- ------------ --------------- ----- ------------ ---------------
2757
12 0.609543 1 P py 9 -0.514941 1 P py
2760
Vector 8 Occ=0.000000D+00 E= 3.294668D-02
2761
MO Center= -1.4D-17, 2.5D-17, 2.6D-18, r^2= 2.6D+00
2762
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2763
----- ------------ --------------- ----- ------------ ---------------
2764
13 0.592925 1 P pz 10 -0.500901 1 P pz
2765
7 0.199653 1 P pz 11 -0.158765 1 P px
2767
Vector 9 Occ=0.000000D+00 E= 3.294668D-02
2768
MO Center= -8.0D-17, 1.1D-16, 6.7D-17, r^2= 2.6D+00
2769
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2770
----- ------------ --------------- ----- ------------ ---------------
2771
11 0.588687 1 P px 8 -0.497321 1 P px
2772
5 0.198226 1 P px 13 0.158141 1 P pz
2774
Vector 10 Occ=0.000000D+00 E= 4.093076D-01
2775
MO Center= -2.4D-16, -1.3D-16, -5.6D-17, r^2= 3.7D+00
2776
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2777
----- ------------ --------------- ----- ------------ ---------------
2778
8 1.250510 1 P px 11 1.134821 1 P px
2781
Vector 11 Occ=0.000000D+00 E= 4.093076D-01
2782
MO Center= 7.7D-18, 4.1D-19, 7.0D-17, r^2= 3.7D+00
2783
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2784
----- ------------ --------------- ----- ------------ ---------------
2785
10 1.201552 1 P pz 13 1.090393 1 P pz
2786
9 0.349393 1 P py 12 0.317069 1 P py
2789
Vector 12 Occ=0.000000D+00 E= 4.093076D-01
2790
MO Center= -6.1D-17, -4.3D-16, 6.2D-17, r^2= 3.7D+00
2791
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2792
----- ------------ --------------- ----- ------------ ---------------
2793
9 1.201798 1 P py 12 1.090616 1 P py
2794
10 -0.347958 1 P pz 13 -0.315767 1 P pz
2797
Vector 13 Occ=0.000000D+00 E= 4.545663D-01
2798
MO Center= 3.6D-16, 8.3D-16, 7.5D-17, r^2= 3.0D+00
2799
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2800
----- ------------ --------------- ----- ------------ ---------------
2801
4 1.830044 1 P s 3 1.478240 1 P s
2802
14 -0.150330 1 P dxx 17 -0.150330 1 P dyy
2803
19 -0.150330 1 P dzz
2805
Vector 14 Occ=0.000000D+00 E= 9.349098D-01
2806
MO Center= -2.7D-16, 3.3D-16, -2.2D-16, r^2= 8.9D-01
2807
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2808
----- ------------ --------------- ----- ------------ ---------------
2809
18 1.297939 1 P dyz 16 -1.141946 1 P dxz
2811
Vector 15 Occ=0.000000D+00 E= 9.349098D-01
2812
MO Center= -1.0D-16, -1.4D-16, 2.2D-16, r^2= 8.9D-01
2813
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2814
----- ------------ --------------- ----- ------------ ---------------
2815
16 1.151261 1 P dxz 18 1.013738 1 P dyz
2818
Vector 16 Occ=0.000000D+00 E= 9.349098D-01
2819
MO Center= 3.5D-16, -9.7D-17, -7.8D-17, r^2= 8.9D-01
2820
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2821
----- ------------ --------------- ----- ------------ ---------------
2822
15 1.534131 1 P dxy 16 -0.593864 1 P dxz
2823
18 -0.535618 1 P dyz
2825
Vector 17 Occ=0.000000D+00 E= 9.349098D-01
2826
MO Center= -1.0D-16, 1.8D-16, 1.1D-17, r^2= 8.9D-01
2827
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2828
----- ------------ --------------- ----- ------------ ---------------
2829
17 -0.892549 1 P dyy 14 0.830267 1 P dxx
2831
Vector 18 Occ=0.000000D+00 E= 9.349098D-01
2832
MO Center= 3.2D-17, 2.7D-16, -3.2D-17, r^2= 8.9D-01
2833
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2834
----- ------------ --------------- ----- ------------ ---------------
2835
19 0.997754 1 P dzz 14 -0.553838 1 P dxx
2836
17 -0.443916 1 P dyy
2838
Vector 19 Occ=0.000000D+00 E= 3.516948D+00
2839
MO Center= 2.0D-17, 4.1D-18, -1.0D-17, r^2= 7.4D-01
2840
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2841
----- ------------ --------------- ----- ------------ ---------------
2842
3 5.893007 1 P s 14 2.589201 1 P dxx
2843
17 2.589201 1 P dyy 19 2.589201 1 P dzz
2844
2 0.628933 1 P s 1 0.203626 1 P s
2847
alpha - beta orbital overlaps
2848
-----------------------------
2851
alpha 1 2 3 4 5 6 7 8 9 10
2852
beta 1 2 3 4 5 6 8 7 9 10
2853
overlap 1.000 1.000 0.708 0.717 0.987 1.000 0.908 0.818 0.806 0.898
2856
alpha 11 12 13 14 15 16 17 18 19
2857
beta 12 11 13 15 16 14 18 17 19
2858
overlap 0.923 0.946 1.000 0.676 0.895 0.778 0.820 0.819 1.000
2860
--------------------------
2861
Expectation value of S2:
2862
--------------------------
2863
<S2> = 3.7501 (Exact = 3.7500)
2866
Task times cpu: 2.7s wall: 2.7s
2878
int_init: cando_txs set to always be F
2879
Caching 1-el integrals
2883
SCF calculation type: DFT
2884
Wavefunction type: spin polarized.
2886
No. of electrons : 15
2890
Spin multiplicity: 4
2891
Use of symmetry is: off; symmetry adaption is: off
2892
Maximum number of iterations: 30
2893
AO basis - number of functions: 19
2895
Convergence on energy requested: 1.00D-06
2896
Convergence on density requested: 1.00D-05
2897
Convergence on gradient requested: 5.00D-04
2901
PerdewBurkeErnzerhof Exchange Functional 1.000
2905
Grid used for XC integration: medium
2906
Radial quadrature: Mura-Knowles
2907
Angular quadrature: Lebedev.
2908
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
2909
--- ---------- --------- --------- ---------
2912
Number of quadrature shells: 88
2913
Spatial weights used: Erf1
2915
Convergence Information
2916
-----------------------
2917
Convergence aids based upon iterative change in
2918
total energy or number of iterations.
2919
Levelshifting, if invoked, occurs when the
2920
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
2921
DIIS, if invoked, will attempt to extrapolate
2922
using up to (NFOCK): 10 stored Fock matrices.
2924
Damping( 0%) Levelshifting(0.5) DIIS
2925
--------------- ------------------- ---------------
2926
dE on: start ASAP start
2927
dE off: 2 iters 30 iters 30 iters
2930
Screening Tolerance Information
2931
-------------------------------
2932
Density screening/tol_rho: 1.00D-10
2933
AO Gaussian exp screening on grid/accAOfunc: 14
2934
CD Gaussian exp screening on grid/accCDfunc: 20
2935
XC Gaussian exp screening on grid/accXCfunc: 20
2936
Schwarz screening/accCoul: 1.00D-08
2939
Superposition of Atomic Density Guess
2940
-------------------------------------
2942
Sum of atomic energies: -340.59105084
2944
Non-variational initial energy
2945
------------------------------
2947
Total energy = -340.302856
2948
1-e energy = -471.084403
2949
2-e energy = 130.781547
2953
Time after variat. SCF: 19.5
2954
Time prior to 1st pass: 19.5
2956
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
2957
Record size in doubles = 12289 No. of grid_pts per rec = 3070
2958
Max. records in memory = 20 Max. recs in file = 56144
2961
Memory utilization after 1st SCF pass:
2962
Heap Space remaining (MW): 12.86 12860840
2963
Stack Space remaining (MW): 13.11 13106944
2965
convergence iter energy DeltaE RMS-Dens Diis-err time
2966
---------------- ----- ----------------- --------- --------- --------- ------
2967
d= 0,ls=0.0,diis 1 -340.5196993006 -3.41D+02 2.38D-02 4.33D-02 20.4
2970
d= 0,ls=0.0,diis 2 -340.5313737171 -1.17D-02 1.19D-02 5.75D-03 21.3
2972
d= 0,ls=0.0,diis 3 -340.5350208697 -3.65D-03 6.04D-03 1.21D-03 22.2
2974
d= 0,ls=0.0,diis 4 -340.5353925855 -3.72D-04 2.50D-03 5.70D-04 23.1
2976
d= 0,ls=0.0,diis 5 -340.5357550759 -3.62D-04 2.20D-05 2.86D-08 23.9
2978
d= 0,ls=0.0,diis 6 -340.5357550950 -1.92D-08 1.56D-06 2.72D-10 24.8
2982
Total DFT energy = -340.535755095020
2983
One electron energy = -471.142735108316
2984
Coulomb energy = 153.026531456786
2985
Exchange-Corr. energy = -22.419551443490
2986
Nuclear repulsion energy = 0.000000000000
2988
Numeric. integr. density = 14.999999988214
2990
Total iterative time = 5.3s
2994
DFT Final Alpha Molecular Orbital Analysis
2995
------------------------------------------
2997
Vector 1 Occ=1.000000D+00 E=-7.637016D+01
2998
MO Center= 7.3D-19, 8.0D-19, 4.2D-20, r^2= 4.1D-03
2999
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3000
----- ------------ --------------- ----- ------------ ---------------
3003
Vector 2 Occ=1.000000D+00 E=-6.308168D+00
3004
MO Center= -4.1D-17, -1.2D-17, -4.9D-18, r^2= 9.1D-02
3005
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3006
----- ------------ --------------- ----- ------------ ---------------
3007
2 1.041161 1 P s 1 0.297404 1 P s
3009
Vector 3 Occ=1.000000D+00 E=-4.533829D+00
3010
MO Center= 4.0D-17, -3.3D-17, 5.9D-17, r^2= 8.4D-02
3011
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3012
----- ------------ --------------- ----- ------------ ---------------
3013
7 0.751233 1 P pz 5 0.484302 1 P px
3016
Vector 4 Occ=1.000000D+00 E=-4.533829D+00
3017
MO Center= 1.1D-16, -5.8D-17, 1.4D-17, r^2= 8.4D-02
3018
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3019
----- ------------ --------------- ----- ------------ ---------------
3020
5 0.774054 1 P px 6 -0.607362 1 P py
3022
Vector 5 Occ=1.000000D+00 E=-4.533829D+00
3023
MO Center= 1.6D-17, 1.8D-17, -2.2D-17, r^2= 8.4D-02
3024
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3025
----- ------------ --------------- ----- ------------ ---------------
3026
6 0.655752 1 P py 7 -0.635372 1 P pz
3029
Vector 6 Occ=1.000000D+00 E=-5.161923D-01
3030
MO Center= -8.7D-18, 3.2D-16, -4.2D-16, r^2= 1.2D+00
3031
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3032
----- ------------ --------------- ----- ------------ ---------------
3033
3 0.616165 1 P s 4 -0.439868 1 P s
3036
Vector 7 Occ=1.000000D+00 E=-2.081570D-01
3037
MO Center= -2.9D-17, 3.7D-17, 2.8D-16, r^2= 1.8D+00
3038
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3039
----- ------------ --------------- ----- ------------ ---------------
3040
10 0.755864 1 P pz 13 -0.364495 1 P pz
3043
Vector 8 Occ=1.000000D+00 E=-2.081570D-01
3044
MO Center= 3.1D-16, 1.9D-16, -6.0D-17, r^2= 1.8D+00
3045
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3046
----- ------------ --------------- ----- ------------ ---------------
3047
8 0.758981 1 P px 11 -0.365998 1 P px
3050
Vector 9 Occ=1.000000D+00 E=-2.081570D-01
3051
MO Center= -3.7D-18, -3.5D-16, -6.1D-17, r^2= 1.8D+00
3052
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3053
----- ------------ --------------- ----- ------------ ---------------
3054
9 0.754088 1 P py 12 -0.363639 1 P py
3057
Vector 10 Occ=0.000000D+00 E= 2.049050D-01
3058
MO Center= -3.8D-15, 8.7D-17, 3.6D-16, r^2= 4.5D+00
3059
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3060
----- ------------ --------------- ----- ------------ ---------------
3061
11 1.232996 1 P px 8 1.115025 1 P px
3064
Vector 11 Occ=0.000000D+00 E= 2.049050D-01
3065
MO Center= -3.5D-16, -4.8D-16, -3.3D-15, r^2= 4.5D+00
3066
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3067
----- ------------ --------------- ----- ------------ ---------------
3068
13 1.218362 1 P pz 10 1.101792 1 P pz
3069
7 -0.271958 1 P pz 12 0.191846 1 P py
3072
Vector 12 Occ=0.000000D+00 E= 2.049050D-01
3073
MO Center= -7.4D-17, 3.7D-15, -6.7D-16, r^2= 4.5D+00
3074
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3075
----- ------------ --------------- ----- ------------ ---------------
3076
12 1.221880 1 P py 9 1.104973 1 P py
3077
6 -0.272743 1 P py 13 -0.194996 1 P pz
3080
Vector 13 Occ=0.000000D+00 E= 2.481684D-01
3081
MO Center= 4.1D-15, -3.2D-15, 3.4D-15, r^2= 3.0D+00
3082
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3083
----- ------------ --------------- ----- ------------ ---------------
3084
4 1.839741 1 P s 3 1.512560 1 P s
3086
Vector 14 Occ=0.000000D+00 E= 5.882896D-01
3087
MO Center= -2.7D-17, 1.2D-16, -6.8D-17, r^2= 8.9D-01
3088
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3089
----- ------------ --------------- ----- ------------ ---------------
3090
18 1.472683 1 P dyz 15 0.817859 1 P dxy
3093
Vector 15 Occ=0.000000D+00 E= 5.882896D-01
3094
MO Center= 6.2D-17, 2.0D-16, -1.1D-16, r^2= 8.9D-01
3095
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3096
----- ------------ --------------- ----- ------------ ---------------
3097
15 1.416292 1 P dxy 16 -0.800787 1 P dxz
3098
18 -0.580690 1 P dyz
3100
Vector 16 Occ=0.000000D+00 E= 5.882896D-01
3101
MO Center= -3.4D-16, -1.3D-16, 9.5D-17, r^2= 8.9D-01
3102
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3103
----- ------------ --------------- ----- ------------ ---------------
3104
14 0.963107 1 P dxx 19 -0.528381 1 P dzz
3105
17 -0.434727 1 P dyy 16 -0.348039 1 P dxz
3106
18 0.212839 1 P dyz 15 -0.205111 1 P dxy
3108
Vector 17 Occ=0.000000D+00 E= 5.882896D-01
3109
MO Center= 3.1D-17, 2.8D-16, 1.6D-16, r^2= 8.9D-01
3110
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3111
----- ------------ --------------- ----- ------------ ---------------
3112
17 0.868961 1 P dyy 19 -0.723464 1 P dzz
3113
16 -0.553975 1 P dxz 18 0.297140 1 P dyz
3115
Vector 18 Occ=0.000000D+00 E= 5.882896D-01
3116
MO Center= -4.4D-17, -7.1D-17, 3.1D-16, r^2= 8.9D-01
3117
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3118
----- ------------ --------------- ----- ------------ ---------------
3119
16 1.333654 1 P dxz 18 -0.600342 1 P dyz
3120
15 0.526934 1 P dxy 19 -0.440945 1 P dzz
3121
14 0.220851 1 P dxx 17 0.220093 1 P dyy
3123
Vector 19 Occ=0.000000D+00 E= 3.153796D+00
3124
MO Center= -5.4D-17, -9.0D-18, -2.5D-18, r^2= 7.5D-01
3125
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3126
----- ------------ --------------- ----- ------------ ---------------
3127
3 5.885518 1 P s 14 2.590304 1 P dxx
3128
17 2.590304 1 P dyy 19 2.590304 1 P dzz
3129
2 0.633022 1 P s 1 0.204186 1 P s
3132
DFT Final Beta Molecular Orbital Analysis
3133
-----------------------------------------
3135
Vector 1 Occ=1.000000D+00 E=-7.635894D+01
3136
MO Center= 6.1D-19, -2.8D-18, 8.5D-19, r^2= 4.1D-03
3137
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3138
----- ------------ --------------- ----- ------------ ---------------
3141
Vector 2 Occ=1.000000D+00 E=-6.295590D+00
3142
MO Center= -3.9D-17, -1.5D-16, 1.5D-16, r^2= 9.1D-02
3143
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3144
----- ------------ --------------- ----- ------------ ---------------
3145
2 1.041466 1 P s 1 0.297453 1 P s
3147
Vector 3 Occ=1.000000D+00 E=-4.517036D+00
3148
MO Center= 7.7D-18, 2.5D-17, -1.3D-16, r^2= 8.3D-02
3149
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3150
----- ------------ --------------- ----- ------------ ---------------
3153
Vector 4 Occ=1.000000D+00 E=-4.517036D+00
3154
MO Center= -8.5D-18, 1.7D-16, 4.7D-17, r^2= 8.3D-02
3155
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3156
----- ------------ --------------- ----- ------------ ---------------
3159
Vector 5 Occ=1.000000D+00 E=-4.517036D+00
3160
MO Center= 3.7D-17, -4.5D-17, -1.7D-17, r^2= 8.3D-02
3161
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3162
----- ------------ --------------- ----- ------------ ---------------
3165
Vector 6 Occ=1.000000D+00 E=-3.908056D-01
3166
MO Center= -1.3D-16, 3.3D-17, -1.7D-16, r^2= 1.2D+00
3167
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3168
----- ------------ --------------- ----- ------------ ---------------
3169
3 0.672657 1 P s 4 -0.464061 1 P s
3172
Vector 7 Occ=0.000000D+00 E=-9.252589D-02
3173
MO Center= 2.7D-16, -6.7D-17, -1.3D-16, r^2= 2.1D+00
3174
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3175
----- ------------ --------------- ----- ------------ ---------------
3176
8 0.667174 1 P px 11 -0.453298 1 P px
3179
Vector 8 Occ=0.000000D+00 E=-9.252589D-02
3180
MO Center= -7.4D-17, -1.4D-17, 4.3D-17, r^2= 2.1D+00
3181
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3182
----- ------------ --------------- ----- ------------ ---------------
3183
10 0.667348 1 P pz 13 -0.453417 1 P pz
3186
Vector 9 Occ=0.000000D+00 E=-9.252589D-02
3187
MO Center= -5.6D-17, 3.9D-16, 1.2D-17, r^2= 2.1D+00
3188
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3189
----- ------------ --------------- ----- ------------ ---------------
3190
9 0.675018 1 P py 12 -0.458628 1 P py
3193
Vector 10 Occ=0.000000D+00 E= 2.742905D-01
3194
MO Center= -2.7D-15, 7.4D-17, -4.5D-16, r^2= 4.2D+00
3195
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3196
----- ------------ --------------- ----- ------------ ---------------
3197
11 1.192381 1 P px 8 1.159801 1 P px
3198
5 -0.291322 1 P px 13 0.180938 1 P pz
3201
Vector 11 Occ=0.000000D+00 E= 2.742905D-01
3202
MO Center= -5.2D-17, 5.7D-17, 8.9D-17, r^2= 4.2D+00
3203
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3204
----- ------------ --------------- ----- ------------ ---------------
3205
13 1.192826 1 P pz 10 1.160234 1 P pz
3206
7 -0.291431 1 P pz 11 -0.181205 1 P px
3209
Vector 12 Occ=0.000000D+00 E= 2.742905D-01
3210
MO Center= -4.1D-17, -3.8D-15, -8.0D-17, r^2= 4.2D+00
3211
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3212
----- ------------ --------------- ----- ------------ ---------------
3213
12 1.206012 1 P py 9 1.173059 1 P py
3216
Vector 13 Occ=0.000000D+00 E= 3.248257D-01
3217
MO Center= 2.8D-15, 3.7D-15, 4.6D-16, r^2= 3.0D+00
3218
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3219
----- ------------ --------------- ----- ------------ ---------------
3220
4 1.833754 1 P s 3 1.552384 1 P s
3222
Vector 14 Occ=0.000000D+00 E= 7.267782D-01
3223
MO Center= -1.5D-16, 2.0D-16, -1.2D-16, r^2= 8.9D-01
3224
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3225
----- ------------ --------------- ----- ------------ ---------------
3226
18 1.307832 1 P dyz 16 -1.096102 1 P dxz
3229
Vector 15 Occ=0.000000D+00 E= 7.267782D-01
3230
MO Center= 3.4D-16, 2.8D-16, 3.8D-16, r^2= 8.9D-01
3231
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3232
----- ------------ --------------- ----- ------------ ---------------
3233
16 1.275564 1 P dxz 18 1.133373 1 P dyz
3234
15 -0.211053 1 P dxy
3236
Vector 16 Occ=0.000000D+00 E= 7.267782D-01
3237
MO Center= -2.1D-16, 3.6D-16, 1.6D-16, r^2= 8.9D-01
3238
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3239
----- ------------ --------------- ----- ------------ ---------------
3240
15 1.103736 1 P dxy 19 0.673323 1 P dzz
3241
17 -0.592594 1 P dyy 16 0.399342 1 P dxz
3243
Vector 17 Occ=0.000000D+00 E= 7.267782D-01
3244
MO Center= 8.2D-18, -3.0D-17, -9.5D-18, r^2= 8.9D-01
3245
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3246
----- ------------ --------------- ----- ------------ ---------------
3247
15 1.288067 1 P dxy 19 -0.637715 1 P dzz
3248
17 0.483722 1 P dyy 14 0.153993 1 P dxx
3250
Vector 18 Occ=0.000000D+00 E= 7.267782D-01
3251
MO Center= 2.6D-16, 7.8D-17, -5.2D-17, r^2= 8.9D-01
3252
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3253
----- ------------ --------------- ----- ------------ ---------------
3254
14 0.983437 1 P dxx 17 -0.637496 1 P dyy
3255
19 -0.345941 1 P dzz
3257
Vector 19 Occ=0.000000D+00 E= 3.226266D+00
3258
MO Center= -2.2D-17, -3.3D-17, 5.2D-17, r^2= 7.6D-01
3259
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3260
----- ------------ --------------- ----- ------------ ---------------
3261
3 5.868941 1 P s 14 2.590973 1 P dxx
3262
17 2.590973 1 P dyy 19 2.590973 1 P dzz
3263
2 0.628319 1 P s 1 0.202670 1 P s
3266
alpha - beta orbital overlaps
3267
-----------------------------
3270
alpha 1 2 3 4 5 6 7 8 9 10
3271
beta 1 2 3 5 3 6 8 7 9 10
3272
overlap 1.000 1.000 0.638 0.713 0.760 1.000 0.954 0.973 0.978 0.971
3275
alpha 11 12 13 14 15 16 17 18 19
3276
beta 11 12 13 15 15 18 16 14 19
3277
overlap 0.957 0.983 1.000 0.658 0.664 0.953 0.763 0.738 1.000
3279
--------------------------
3280
Expectation value of S2:
3281
--------------------------
3282
<S2> = 3.7503 (Exact = 3.7500)
3285
Task times cpu: 5.4s wall: 5.4s
3297
int_init: cando_txs set to always be F
3298
Caching 1-el integrals
3302
SCF calculation type: DFT
3303
Wavefunction type: spin polarized.
3305
No. of electrons : 15
3309
Spin multiplicity: 4
3310
Use of symmetry is: off; symmetry adaption is: off
3311
Maximum number of iterations: 30
3312
AO basis - number of functions: 19
3314
Convergence on energy requested: 1.00D-06
3315
Convergence on density requested: 1.00D-05
3316
Convergence on gradient requested: 5.00D-04
3320
RevPBE Exchange Functional 1.000
3324
Grid used for XC integration: medium
3325
Radial quadrature: Mura-Knowles
3326
Angular quadrature: Lebedev.
3327
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
3328
--- ---------- --------- --------- ---------
3331
Number of quadrature shells: 88
3332
Spatial weights used: Erf1
3334
Convergence Information
3335
-----------------------
3336
Convergence aids based upon iterative change in
3337
total energy or number of iterations.
3338
Levelshifting, if invoked, occurs when the
3339
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
3340
DIIS, if invoked, will attempt to extrapolate
3341
using up to (NFOCK): 10 stored Fock matrices.
3343
Damping( 0%) Levelshifting(0.5) DIIS
3344
--------------- ------------------- ---------------
3345
dE on: start ASAP start
3346
dE off: 2 iters 30 iters 30 iters
3349
Screening Tolerance Information
3350
-------------------------------
3351
Density screening/tol_rho: 1.00D-10
3352
AO Gaussian exp screening on grid/accAOfunc: 14
3353
CD Gaussian exp screening on grid/accCDfunc: 20
3354
XC Gaussian exp screening on grid/accXCfunc: 20
3355
Schwarz screening/accCoul: 1.00D-08
3358
Superposition of Atomic Density Guess
3359
-------------------------------------
3361
Sum of atomic energies: -340.59105084
3363
Non-variational initial energy
3364
------------------------------
3366
Total energy = -340.302856
3367
1-e energy = -471.084403
3368
2-e energy = 130.781547
3372
Time after variat. SCF: 24.9
3373
Time prior to 1st pass: 24.9
3375
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
3376
Record size in doubles = 12289 No. of grid_pts per rec = 3070
3377
Max. records in memory = 20 Max. recs in file = 56144
3380
Memory utilization after 1st SCF pass:
3381
Heap Space remaining (MW): 12.86 12860840
3382
Stack Space remaining (MW): 13.11 13106944
3384
convergence iter energy DeltaE RMS-Dens Diis-err time
3385
---------------- ----- ----------------- --------- --------- --------- ------
3386
d= 0,ls=0.0,diis 1 -340.6164136077 -3.41D+02 2.36D-02 3.87D-02 25.8
3389
d= 0,ls=0.0,diis 2 -340.6279396503 -1.15D-02 1.12D-02 5.22D-03 26.7
3391
d= 0,ls=0.0,diis 3 -340.6313776018 -3.44D-03 5.35D-03 9.75D-04 27.6
3393
d= 0,ls=0.0,diis 4 -340.6316909823 -3.13D-04 2.17D-03 4.29D-04 28.5
3395
d= 0,ls=0.0,diis 5 -340.6319630207 -2.72D-04 2.43D-05 3.20D-08 29.4
3397
d= 0,ls=0.0,diis 6 -340.6319630424 -2.17D-08 2.02D-06 4.74D-10 30.2
3401
Total DFT energy = -340.631963042397
3402
One electron energy = -471.152931573426
3403
Coulomb energy = 153.039146784850
3404
Exchange-Corr. energy = -22.518178253821
3405
Nuclear repulsion energy = 0.000000000000
3407
Numeric. integr. density = 14.999999988334
3409
Total iterative time = 5.3s
3413
DFT Final Alpha Molecular Orbital Analysis
3414
------------------------------------------
3416
Vector 1 Occ=1.000000D+00 E=-7.638320D+01
3417
MO Center= 1.0D-18, 7.6D-18, -6.7D-19, r^2= 4.1D-03
3418
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3419
----- ------------ --------------- ----- ------------ ---------------
3422
Vector 2 Occ=1.000000D+00 E=-6.310614D+00
3423
MO Center= 2.4D-17, 1.9D-17, 2.4D-17, r^2= 9.1D-02
3424
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3425
----- ------------ --------------- ----- ------------ ---------------
3426
2 1.041884 1 P s 1 0.297540 1 P s
3428
Vector 3 Occ=1.000000D+00 E=-4.530984D+00
3429
MO Center= -2.8D-17, -3.2D-17, 2.5D-17, r^2= 8.4D-02
3430
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3431
----- ------------ --------------- ----- ------------ ---------------
3434
Vector 4 Occ=1.000000D+00 E=-4.530984D+00
3435
MO Center= -1.0D-17, -2.8D-17, 3.5D-17, r^2= 8.4D-02
3436
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3437
----- ------------ --------------- ----- ------------ ---------------
3438
5 0.944305 1 P px 7 0.307152 1 P pz
3440
Vector 5 Occ=1.000000D+00 E=-4.530984D+00
3441
MO Center= -4.2D-17, 1.3D-17, -3.6D-17, r^2= 8.4D-02
3442
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3443
----- ------------ --------------- ----- ------------ ---------------
3444
7 0.939104 1 P pz 5 -0.311983 1 P px
3446
Vector 6 Occ=1.000000D+00 E=-5.158171D-01
3447
MO Center= -2.4D-16, -2.7D-17, 3.9D-16, r^2= 1.2D+00
3448
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3449
----- ------------ --------------- ----- ------------ ---------------
3450
3 0.607152 1 P s 4 -0.441491 1 P s
3453
Vector 7 Occ=1.000000D+00 E=-2.076106D-01
3454
MO Center= 2.9D-16, 1.1D-16, 1.4D-16, r^2= 1.8D+00
3455
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3456
----- ------------ --------------- ----- ------------ ---------------
3457
8 0.762522 1 P px 11 -0.365154 1 P px
3460
Vector 8 Occ=1.000000D+00 E=-2.076106D-01
3461
MO Center= 3.2D-16, -7.0D-19, -6.2D-16, r^2= 1.8D+00
3462
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3463
----- ------------ --------------- ----- ------------ ---------------
3464
10 0.758559 1 P pz 13 -0.363256 1 P pz
3467
Vector 9 Occ=1.000000D+00 E=-2.076106D-01
3468
MO Center= 7.7D-17, -4.4D-16, -5.5D-17, r^2= 1.8D+00
3469
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3470
----- ------------ --------------- ----- ------------ ---------------
3471
9 0.757953 1 P py 12 -0.362966 1 P py
3474
Vector 10 Occ=0.000000D+00 E= 2.088335D-01
3475
MO Center= -2.2D-15, -4.8D-16, -5.9D-17, r^2= 4.5D+00
3476
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3477
----- ------------ --------------- ----- ------------ ---------------
3478
11 1.215796 1 P px 8 1.097925 1 P px
3479
5 -0.270631 1 P px 12 0.226643 1 P py
3482
Vector 11 Occ=0.000000D+00 E= 2.088335D-01
3483
MO Center= -4.3D-16, 6.9D-16, 6.4D-15, r^2= 4.5D+00
3484
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3485
----- ------------ --------------- ----- ------------ ---------------
3486
13 1.228996 1 P pz 10 1.109845 1 P pz
3489
Vector 12 Occ=0.000000D+00 E= 2.088335D-01
3490
MO Center= -7.0D-16, 3.2D-15, -4.2D-16, r^2= 4.5D+00
3491
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3492
----- ------------ --------------- ----- ------------ ---------------
3493
12 1.210905 1 P py 9 1.093508 1 P py
3494
6 -0.269542 1 P py 11 -0.218791 1 P px
3497
Vector 13 Occ=0.000000D+00 E= 2.513968D-01
3498
MO Center= 3.1D-15, -3.5D-15, -6.1D-15, r^2= 3.0D+00
3499
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3500
----- ------------ --------------- ----- ------------ ---------------
3501
4 1.839361 1 P s 3 1.507422 1 P s
3503
Vector 14 Occ=0.000000D+00 E= 5.888281D-01
3504
MO Center= 3.1D-17, 8.3D-17, 2.8D-16, r^2= 8.9D-01
3505
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3506
----- ------------ --------------- ----- ------------ ---------------
3507
16 1.422106 1 P dxz 18 0.755711 1 P dyz
3510
Vector 15 Occ=0.000000D+00 E= 5.888281D-01
3511
MO Center= -8.3D-17, 2.4D-16, 1.7D-16, r^2= 8.9D-01
3512
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3513
----- ------------ --------------- ----- ------------ ---------------
3514
18 1.479024 1 P dyz 16 -0.876330 1 P dxz
3517
Vector 16 Occ=0.000000D+00 E= 5.888281D-01
3518
MO Center= 4.7D-16, 2.8D-16, -3.1D-16, r^2= 8.9D-01
3519
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3520
----- ------------ --------------- ----- ------------ ---------------
3521
15 1.497181 1 P dxy 18 -0.469357 1 P dyz
3522
16 -0.440759 1 P dxz 19 -0.328712 1 P dzz
3525
Vector 17 Occ=0.000000D+00 E= 5.888281D-01
3526
MO Center= 6.4D-17, -1.5D-16, 3.0D-16, r^2= 8.9D-01
3527
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3528
----- ------------ --------------- ----- ------------ ---------------
3529
17 0.915460 1 P dyy 19 -0.691203 1 P dzz
3530
15 -0.484834 1 P dxy 14 -0.224257 1 P dxx
3532
Vector 18 Occ=0.000000D+00 E= 5.888281D-01
3533
MO Center= 4.1D-17, 5.8D-17, 1.5D-16, r^2= 8.9D-01
3534
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3535
----- ------------ --------------- ----- ------------ ---------------
3536
14 0.968148 1 P dxx 19 -0.641846 1 P dzz
3537
17 -0.326302 1 P dyy 15 -0.291054 1 P dxy
3539
Vector 19 Occ=0.000000D+00 E= 3.161597D+00
3540
MO Center= 3.4D-17, 1.0D-16, 9.4D-17, r^2= 7.5D-01
3541
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3542
----- ------------ --------------- ----- ------------ ---------------
3543
3 5.887746 1 P s 14 2.590140 1 P dxx
3544
17 2.590140 1 P dyy 19 2.590140 1 P dzz
3545
2 0.632740 1 P s 1 0.204083 1 P s
3548
DFT Final Beta Molecular Orbital Analysis
3549
-----------------------------------------
3551
Vector 1 Occ=1.000000D+00 E=-7.637223D+01
3552
MO Center= 5.3D-18, 4.2D-19, -2.3D-18, r^2= 4.1D-03
3553
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3554
----- ------------ --------------- ----- ------------ ---------------
3557
Vector 2 Occ=1.000000D+00 E=-6.299215D+00
3558
MO Center= -6.0D-17, -2.3D-17, 1.3D-16, r^2= 9.1D-02
3559
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3560
----- ------------ --------------- ----- ------------ ---------------
3561
2 1.042186 1 P s 1 0.297584 1 P s
3563
Vector 3 Occ=1.000000D+00 E=-4.514817D+00
3564
MO Center= 2.9D-17, -3.3D-17, -1.1D-16, r^2= 8.3D-02
3565
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3566
----- ------------ --------------- ----- ------------ ---------------
3567
7 0.849235 1 P pz 5 -0.466377 1 P px
3570
Vector 4 Occ=1.000000D+00 E=-4.514817D+00
3571
MO Center= 2.0D-17, -7.8D-18, 1.9D-17, r^2= 8.3D-02
3572
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3573
----- ------------ --------------- ----- ------------ ---------------
3574
6 0.952251 1 P py 7 -0.285789 1 P pz
3576
Vector 5 Occ=1.000000D+00 E=-4.514817D+00
3577
MO Center= 9.5D-17, 1.1D-17, 2.7D-17, r^2= 8.3D-02
3578
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3579
----- ------------ --------------- ----- ------------ ---------------
3580
5 0.878037 1 P px 7 0.433982 1 P pz
3583
Vector 6 Occ=1.000000D+00 E=-3.873747D-01
3584
MO Center= -1.4D-17, 1.5D-16, 2.9D-17, r^2= 1.2D+00
3585
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3586
----- ------------ --------------- ----- ------------ ---------------
3587
3 0.655263 1 P s 4 -0.469078 1 P s
3590
Vector 7 Occ=0.000000D+00 E=-9.055979D-02
3591
MO Center= -1.1D-16, 1.0D-16, 1.3D-16, r^2= 2.1D+00
3592
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3593
----- ------------ --------------- ----- ------------ ---------------
3594
9 0.654771 1 P py 12 -0.459627 1 P py
3597
Vector 8 Occ=0.000000D+00 E=-9.055979D-02
3598
MO Center= -5.3D-17, 7.9D-17, -1.1D-17, r^2= 2.1D+00
3599
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3600
----- ------------ --------------- ----- ------------ ---------------
3601
8 0.649308 1 P px 11 -0.455791 1 P px
3604
Vector 9 Occ=0.000000D+00 E=-9.055979D-02
3605
MO Center= -3.4D-17, 4.6D-17, -7.3D-17, r^2= 2.1D+00
3606
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3607
----- ------------ --------------- ----- ------------ ---------------
3608
10 0.663016 1 P pz 13 -0.465414 1 P pz
3611
Vector 10 Occ=0.000000D+00 E= 2.734127D-01
3612
MO Center= 1.9D-15, -8.6D-17, 1.2D-16, r^2= 4.2D+00
3613
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3614
----- ------------ --------------- ----- ------------ ---------------
3615
11 1.191476 1 P px 8 1.167307 1 P px
3618
Vector 11 Occ=0.000000D+00 E= 2.734127D-01
3619
MO Center= -8.0D-17, -3.1D-15, -1.2D-15, r^2= 4.2D+00
3620
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3621
----- ------------ --------------- ----- ------------ ---------------
3622
12 1.133011 1 P py 9 1.110027 1 P py
3623
13 0.397510 1 P pz 10 0.389447 1 P pz
3626
Vector 12 Occ=0.000000D+00 E= 2.734127D-01
3627
MO Center= 6.0D-17, 1.9D-16, -6.2D-16, r^2= 4.2D+00
3628
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3629
----- ------------ --------------- ----- ------------ ---------------
3630
13 1.129516 1 P pz 10 1.106604 1 P pz
3631
12 -0.386492 1 P py 9 -0.378652 1 P py
3634
Vector 13 Occ=0.000000D+00 E= 3.286982D-01
3635
MO Center= -1.9D-15, 3.0D-15, 1.3D-15, r^2= 3.0D+00
3636
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3637
----- ------------ --------------- ----- ------------ ---------------
3638
4 1.832495 1 P s 3 1.544752 1 P s
3640
Vector 14 Occ=0.000000D+00 E= 7.295664D-01
3641
MO Center= -3.2D-16, -7.9D-17, -7.2D-17, r^2= 8.9D-01
3642
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3643
----- ------------ --------------- ----- ------------ ---------------
3644
15 1.283863 1 P dxy 16 1.108077 1 P dxz
3645
18 -0.347400 1 P dyz
3647
Vector 15 Occ=0.000000D+00 E= 7.295664D-01
3648
MO Center= 1.3D-16, -1.8D-16, 2.3D-16, r^2= 8.9D-01
3649
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3650
----- ------------ --------------- ----- ------------ ---------------
3651
16 1.322395 1 P dxz 15 -1.106092 1 P dxy
3653
Vector 16 Occ=0.000000D+00 E= 7.295664D-01
3654
MO Center= -4.5D-17, -6.4D-17, -1.9D-16, r^2= 8.9D-01
3655
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3656
----- ------------ --------------- ----- ------------ ---------------
3657
18 1.685480 1 P dyz 15 0.353546 1 P dxy
3659
Vector 17 Occ=0.000000D+00 E= 7.295664D-01
3660
MO Center= 5.1D-17, 4.1D-16, -6.4D-17, r^2= 8.9D-01
3661
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3662
----- ------------ --------------- ----- ------------ ---------------
3663
17 0.944736 1 P dyy 19 -0.748615 1 P dzz
3664
14 -0.196121 1 P dxx
3666
Vector 18 Occ=0.000000D+00 E= 7.295664D-01
3667
MO Center= 9.2D-17, -1.3D-17, 4.7D-17, r^2= 8.9D-01
3668
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3669
----- ------------ --------------- ----- ------------ ---------------
3670
14 0.978421 1 P dxx 19 -0.657564 1 P dzz
3671
17 -0.320857 1 P dyy
3673
Vector 19 Occ=0.000000D+00 E= 3.234079D+00
3674
MO Center= 5.6D-17, -9.9D-18, 4.6D-17, r^2= 7.6D-01
3675
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3676
----- ------------ --------------- ----- ------------ ---------------
3677
3 5.872896 1 P s 14 2.590805 1 P dxx
3678
17 2.590805 1 P dyy 19 2.590805 1 P dzz
3679
2 0.628505 1 P s 1 0.202724 1 P s
3682
alpha - beta orbital overlaps
3683
-----------------------------
3686
alpha 1 2 3 4 5 6 7 8 9 10
3687
beta 1 2 4 5 3 6 8 9 7 10
3688
overlap 1.000 1.000 0.915 0.961 0.928 1.000 0.944 0.977 0.952 0.956
3691
alpha 11 12 13 14 15 16 17 18 19
3692
beta 12 11 13 14 16 15 17 18 19
3693
overlap 0.905 0.870 1.000 0.708 0.819 0.767 0.950 0.977 1.000
3695
--------------------------
3696
Expectation value of S2:
3697
--------------------------
3698
<S2> = 3.7504 (Exact = 3.7500)
3701
Task times cpu: 5.4s wall: 5.4s
3713
int_init: cando_txs set to always be F
3714
Caching 1-el integrals
3718
SCF calculation type: DFT
3719
Wavefunction type: spin polarized.
3721
No. of electrons : 15
3725
Spin multiplicity: 4
3726
Use of symmetry is: off; symmetry adaption is: off
3727
Maximum number of iterations: 30
3728
AO basis - number of functions: 19
3730
Convergence on energy requested: 1.00D-06
3731
Convergence on density requested: 1.00D-05
3732
Convergence on gradient requested: 5.00D-04
3736
RPBE Exchange Functional 1.000
3740
Grid used for XC integration: medium
3741
Radial quadrature: Mura-Knowles
3742
Angular quadrature: Lebedev.
3743
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
3744
--- ---------- --------- --------- ---------
3747
Number of quadrature shells: 88
3748
Spatial weights used: Erf1
3750
Convergence Information
3751
-----------------------
3752
Convergence aids based upon iterative change in
3753
total energy or number of iterations.
3754
Levelshifting, if invoked, occurs when the
3755
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
3756
DIIS, if invoked, will attempt to extrapolate
3757
using up to (NFOCK): 10 stored Fock matrices.
3759
Damping( 0%) Levelshifting(0.5) DIIS
3760
--------------- ------------------- ---------------
3761
dE on: start ASAP start
3762
dE off: 2 iters 30 iters 30 iters
3765
Screening Tolerance Information
3766
-------------------------------
3767
Density screening/tol_rho: 1.00D-10
3768
AO Gaussian exp screening on grid/accAOfunc: 14
3769
CD Gaussian exp screening on grid/accCDfunc: 20
3770
XC Gaussian exp screening on grid/accXCfunc: 20
3771
Schwarz screening/accCoul: 1.00D-08
3774
Superposition of Atomic Density Guess
3775
-------------------------------------
3777
Sum of atomic energies: -340.59105084
3779
Non-variational initial energy
3780
------------------------------
3782
Total energy = -340.302856
3783
1-e energy = -471.084403
3784
2-e energy = 130.781547
3788
Time after variat. SCF: 30.3
3789
Time prior to 1st pass: 30.3
3791
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
3792
Record size in doubles = 12289 No. of grid_pts per rec = 3070
3793
Max. records in memory = 20 Max. recs in file = 56144
3796
Memory utilization after 1st SCF pass:
3797
Heap Space remaining (MW): 12.86 12860840
3798
Stack Space remaining (MW): 13.11 13106944
3800
convergence iter energy DeltaE RMS-Dens Diis-err time
3801
---------------- ----- ----------------- --------- --------- --------- ------
3802
d= 0,ls=0.0,diis 1 -340.6512797599 -3.41D+02 2.35D-02 3.72D-02 31.3
3805
d= 0,ls=0.0,diis 2 -340.6626155275 -1.13D-02 1.11D-02 5.22D-03 32.2
3807
d= 0,ls=0.0,diis 3 -340.6660439803 -3.43D-03 5.39D-03 9.83D-04 33.0
3809
d= 0,ls=0.0,diis 4 -340.6663537397 -3.10D-04 2.21D-03 4.46D-04 33.9
3811
d= 0,ls=0.0,diis 5 -340.6666392920 -2.86D-04 2.53D-05 3.44D-08 34.8
3813
d= 0,ls=0.0,diis 6 -340.6666393154 -2.34D-08 2.30D-06 5.94D-10 35.7
3817
Total DFT energy = -340.666639315403
3818
One electron energy = -471.146019786447
3819
Coulomb energy = 153.032286285430
3820
Exchange-Corr. energy = -22.552905814386
3821
Nuclear repulsion energy = 0.000000000000
3823
Numeric. integr. density = 14.999999988325
3825
Total iterative time = 5.4s
3829
DFT Final Alpha Molecular Orbital Analysis
3830
------------------------------------------
3832
Vector 1 Occ=1.000000D+00 E=-7.638966D+01
3833
MO Center= 8.4D-18, 2.4D-18, 1.8D-19, r^2= 4.1D-03
3834
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3835
----- ------------ --------------- ----- ------------ ---------------
3838
Vector 2 Occ=1.000000D+00 E=-6.312460D+00
3839
MO Center= -1.2D-16, 3.7D-17, -5.8D-17, r^2= 9.1D-02
3840
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3841
----- ------------ --------------- ----- ------------ ---------------
3842
2 1.042145 1 P s 1 0.297585 1 P s
3844
Vector 3 Occ=1.000000D+00 E=-4.530842D+00
3845
MO Center= 6.4D-20, -9.7D-18, -1.8D-17, r^2= 8.4D-02
3846
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3847
----- ------------ --------------- ----- ------------ ---------------
3848
7 0.837718 1 P pz 6 -0.508411 1 P py
3851
Vector 4 Occ=1.000000D+00 E=-4.530842D+00
3852
MO Center= 2.5D-17, -3.8D-19, 1.4D-17, r^2= 8.4D-02
3853
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3854
----- ------------ --------------- ----- ------------ ---------------
3855
6 0.845585 1 P py 7 0.522305 1 P pz
3857
Vector 5 Occ=1.000000D+00 E=-4.530842D+00
3858
MO Center= 1.2D-16, 2.7D-18, 3.8D-17, r^2= 8.4D-02
3859
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3860
----- ------------ --------------- ----- ------------ ---------------
3863
Vector 6 Occ=1.000000D+00 E=-5.160794D-01
3864
MO Center= 4.5D-16, 1.9D-17, 1.4D-16, r^2= 1.2D+00
3865
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3866
----- ------------ --------------- ----- ------------ ---------------
3867
3 0.604742 1 P s 4 -0.441089 1 P s
3870
Vector 7 Occ=1.000000D+00 E=-2.077457D-01
3871
MO Center= -3.7D-16, -3.5D-16, -3.0D-16, r^2= 1.8D+00
3872
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3873
----- ------------ --------------- ----- ------------ ---------------
3874
8 0.595207 1 P px 9 0.446932 1 P py
3875
11 -0.285222 1 P px 12 -0.214169 1 P py
3876
5 -0.211351 1 P px 10 0.177656 1 P pz
3879
Vector 8 Occ=1.000000D+00 E=-2.077457D-01
3880
MO Center= 1.4D-16, -2.8D-17, -7.0D-17, r^2= 1.8D+00
3881
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3882
----- ------------ --------------- ----- ------------ ---------------
3883
9 0.567508 1 P py 8 -0.480251 1 P px
3884
12 -0.271948 1 P py 11 0.230135 1 P px
3885
6 -0.201516 1 P py 10 0.181313 1 P pz
3888
Vector 9 Occ=1.000000D+00 E=-2.077457D-01
3889
MO Center= -3.2D-18, 8.3D-17, -3.1D-16, r^2= 1.8D+00
3890
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3891
----- ------------ --------------- ----- ------------ ---------------
3892
10 0.721904 1 P pz 13 -0.345934 1 P pz
3893
7 -0.256340 1 P pz 9 -0.252522 1 P py
3895
Vector 10 Occ=0.000000D+00 E= 2.078295D-01
3896
MO Center= 9.8D-15, 1.4D-15, 4.5D-16, r^2= 4.5D+00
3897
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3898
----- ------------ --------------- ----- ------------ ---------------
3899
11 1.220922 1 P px 8 1.102705 1 P px
3900
5 -0.271730 1 P px 12 0.197327 1 P py
3903
Vector 11 Occ=0.000000D+00 E= 2.078295D-01
3904
MO Center= -9.7D-16, 6.7D-15, 3.1D-16, r^2= 4.5D+00
3905
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3906
----- ------------ --------------- ----- ------------ ---------------
3907
12 1.219813 1 P py 9 1.101703 1 P py
3908
6 -0.271483 1 P py 11 -0.200579 1 P px
3911
Vector 12 Occ=0.000000D+00 E= 2.078295D-01
3912
MO Center= -2.7D-16, -5.9D-16, 7.2D-15, r^2= 4.5D+00
3913
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3914
----- ------------ --------------- ----- ------------ ---------------
3915
13 1.234760 1 P pz 10 1.115203 1 P pz
3918
Vector 13 Occ=0.000000D+00 E= 2.525624D-01
3919
MO Center= -8.1D-15, -8.0D-15, -8.0D-15, r^2= 3.0D+00
3920
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3921
----- ------------ --------------- ----- ------------ ---------------
3922
4 1.839458 1 P s 3 1.506292 1 P s
3924
Vector 14 Occ=0.000000D+00 E= 5.884824D-01
3925
MO Center= -8.7D-17, 4.2D-16, 2.0D-16, r^2= 8.9D-01
3926
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3927
----- ------------ --------------- ----- ------------ ---------------
3928
18 1.578268 1 P dyz 15 -0.572843 1 P dxy
3929
16 -0.421930 1 P dxz
3931
Vector 15 Occ=0.000000D+00 E= 5.884824D-01
3932
MO Center= -1.4D-16, 4.9D-16, 1.7D-16, r^2= 8.9D-01
3933
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3934
----- ------------ --------------- ----- ------------ ---------------
3935
15 1.271989 1 P dxy 16 0.935104 1 P dxz
3938
Vector 16 Occ=0.000000D+00 E= 5.884824D-01
3939
MO Center= 9.9D-17, -5.6D-17, 7.5D-17, r^2= 8.9D-01
3940
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3941
----- ------------ --------------- ----- ------------ ---------------
3942
16 1.394754 1 P dxz 15 -1.025929 1 P dxy
3944
Vector 17 Occ=0.000000D+00 E= 5.884824D-01
3945
MO Center= -4.7D-16, 2.9D-18, 8.2D-17, r^2= 8.9D-01
3946
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3947
----- ------------ --------------- ----- ------------ ---------------
3948
14 0.999187 1 P dxx 19 -0.524149 1 P dzz
3949
17 -0.475039 1 P dyy
3951
Vector 18 Occ=0.000000D+00 E= 5.884824D-01
3952
MO Center= -1.3D-17, -9.8D-17, -2.0D-17, r^2= 8.9D-01
3953
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3954
----- ------------ --------------- ----- ------------ ---------------
3955
17 0.879310 1 P dyy 19 -0.851227 1 P dzz
3957
Vector 19 Occ=0.000000D+00 E= 3.163631D+00
3958
MO Center= 4.0D-17, 1.1D-16, 9.1D-17, r^2= 7.5D-01
3959
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3960
----- ------------ --------------- ----- ------------ ---------------
3961
3 5.888272 1 P s 14 2.590102 1 P dxx
3962
17 2.590102 1 P dyy 19 2.590102 1 P dzz
3963
2 0.632627 1 P s 1 0.204028 1 P s
3966
DFT Final Beta Molecular Orbital Analysis
3967
-----------------------------------------
3969
Vector 1 Occ=1.000000D+00 E=-7.637880D+01
3970
MO Center= 1.5D-18, -6.9D-19, -1.3D-18, r^2= 4.1D-03
3971
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3972
----- ------------ --------------- ----- ------------ ---------------
3975
Vector 2 Occ=1.000000D+00 E=-6.301455D+00
3976
MO Center= -5.5D-17, -1.1D-16, 7.2D-18, r^2= 9.1D-02
3977
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3978
----- ------------ --------------- ----- ------------ ---------------
3979
2 1.042394 1 P s 1 0.297610 1 P s
3981
Vector 3 Occ=1.000000D+00 E=-4.514927D+00
3982
MO Center= 9.1D-18, -1.1D-17, -1.6D-17, r^2= 8.3D-02
3983
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3984
----- ------------ --------------- ----- ------------ ---------------
3985
5 0.863799 1 P px 7 -0.494930 1 P pz
3987
Vector 4 Occ=1.000000D+00 E=-4.514927D+00
3988
MO Center= 8.9D-18, -2.9D-17, -5.3D-17, r^2= 8.3D-02
3989
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3990
----- ------------ --------------- ----- ------------ ---------------
3991
7 0.863138 1 P pz 5 0.493744 1 P px
3993
Vector 5 Occ=1.000000D+00 E=-4.514927D+00
3994
MO Center= 1.1D-17, 9.3D-17, -3.2D-18, r^2= 8.3D-02
3995
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3996
----- ------------ --------------- ----- ------------ ---------------
3999
Vector 6 Occ=1.000000D+00 E=-3.866583D-01
4000
MO Center= 9.1D-19, 9.4D-17, -4.3D-16, r^2= 1.2D+00
4001
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4002
----- ------------ --------------- ----- ------------ ---------------
4003
3 0.651412 1 P s 4 -0.472948 1 P s
4006
Vector 7 Occ=0.000000D+00 E=-9.099111D-02
4007
MO Center= 7.2D-19, 1.7D-16, -1.0D-16, r^2= 2.2D+00
4008
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4009
----- ------------ --------------- ----- ------------ ---------------
4010
9 0.587917 1 P py 12 -0.425233 1 P py
4011
8 -0.239633 1 P px 6 -0.217175 1 P py
4012
10 -0.182035 1 P pz 11 0.173324 1 P px
4014
Vector 8 Occ=0.000000D+00 E=-9.099111D-02
4015
MO Center= -1.5D-16, -5.8D-17, 3.7D-17, r^2= 2.2D+00
4016
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4017
----- ------------ --------------- ----- ------------ ---------------
4018
8 0.567376 1 P px 11 -0.410377 1 P px
4019
10 -0.309797 1 P pz 13 0.224073 1 P pz
4022
Vector 9 Occ=0.000000D+00 E=-9.099111D-02
4023
MO Center= -9.3D-17, 1.2D-16, -4.8D-17, r^2= 2.2D+00
4024
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4025
----- ------------ --------------- ----- ------------ ---------------
4026
10 0.554162 1 P pz 13 -0.400819 1 P pz
4027
9 0.268783 1 P py 8 0.238468 1 P px
4028
7 -0.204706 1 P pz 12 -0.194407 1 P py
4031
Vector 10 Occ=0.000000D+00 E= 2.717377D-01
4032
MO Center= 1.1D-15, 1.9D-16, -5.7D-16, r^2= 4.2D+00
4033
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4034
----- ------------ --------------- ----- ------------ ---------------
4035
11 1.145298 1 P px 8 1.129539 1 P px
4036
13 -0.355564 1 P pz 10 -0.350671 1 P pz
4039
Vector 11 Occ=0.000000D+00 E= 2.717377D-01
4040
MO Center= 1.2D-16, -1.4D-16, -9.1D-17, r^2= 4.2D+00
4041
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4042
----- ------------ --------------- ----- ------------ ---------------
4043
12 1.129853 1 P py 9 1.114307 1 P py
4044
13 0.393997 1 P pz 10 0.388575 1 P pz
4047
Vector 12 Occ=0.000000D+00 E= 2.717377D-01
4048
MO Center= -8.9D-18, -2.1D-16, 6.7D-16, r^2= 4.2D+00
4049
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4050
----- ------------ --------------- ----- ------------ ---------------
4051
13 1.075985 1 P pz 10 1.061180 1 P pz
4052
12 -0.401950 1 P py 9 -0.396420 1 P py
4053
11 0.346547 1 P px 8 0.341779 1 P px
4056
Vector 13 Occ=0.000000D+00 E= 3.246394D-01
4057
MO Center= -1.2D-15, 4.7D-16, -1.2D-16, r^2= 3.0D+00
4058
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4059
----- ------------ --------------- ----- ------------ ---------------
4060
4 1.831514 1 P s 3 1.540215 1 P s
4062
Vector 14 Occ=0.000000D+00 E= 7.306087D-01
4063
MO Center= 5.3D-17, 3.7D-16, -1.8D-17, r^2= 8.9D-01
4064
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4065
----- ------------ --------------- ----- ------------ ---------------
4066
18 1.710074 1 P dyz 16 0.182893 1 P dxz
4068
Vector 15 Occ=0.000000D+00 E= 7.306087D-01
4069
MO Center= -3.3D-16, 5.4D-17, 3.4D-16, r^2= 8.9D-01
4070
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4071
----- ------------ --------------- ----- ------------ ---------------
4072
16 1.718743 1 P dxz 18 -0.183282 1 P dyz
4074
Vector 16 Occ=0.000000D+00 E= 7.306087D-01
4075
MO Center= -8.3D-17, -2.9D-16, -2.2D-17, r^2= 8.9D-01
4076
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4077
----- ------------ --------------- ----- ------------ ---------------
4080
Vector 17 Occ=0.000000D+00 E= 7.306087D-01
4081
MO Center= 2.4D-16, -2.3D-17, 7.9D-17, r^2= 8.9D-01
4082
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4083
----- ------------ --------------- ----- ------------ ---------------
4084
14 0.966406 1 P dxx 17 -0.668714 1 P dyy
4085
19 -0.297691 1 P dzz 15 0.173239 1 P dxy
4086
18 -0.154620 1 P dyz
4088
Vector 18 Occ=0.000000D+00 E= 7.306087D-01
4089
MO Center= -7.1D-17, 3.2D-16, -2.8D-17, r^2= 8.9D-01
4090
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4091
----- ------------ --------------- ----- ------------ ---------------
4092
19 0.953821 1 P dzz 17 -0.735765 1 P dyy
4093
14 -0.218056 1 P dxx
4095
Vector 19 Occ=0.000000D+00 E= 3.234352D+00
4096
MO Center= 3.5D-17, -2.6D-17, 3.0D-17, r^2= 7.6D-01
4097
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4098
----- ------------ --------------- ----- ------------ ---------------
4099
3 5.874507 1 P s 14 2.590681 1 P dxx
4100
17 2.590681 1 P dyy 19 2.590681 1 P dzz
4101
2 0.628389 1 P s 1 0.202729 1 P s
4104
alpha - beta orbital overlaps
4105
-----------------------------
4108
alpha 1 2 3 4 5 6 7 8 9 10
4109
beta 1 2 4 5 3 6 9 7 9 10
4110
overlap 1.000 1.000 0.841 0.866 0.914 1.000 0.710 0.819 0.642 0.928
4113
alpha 11 12 13 14 15 16 17 18 19
4114
beta 11 12 13 14 16 15 17 18 19
4115
overlap 0.931 0.901 1.000 0.891 0.735 0.769 0.961 0.968 1.000
4117
--------------------------
4118
Expectation value of S2:
4119
--------------------------
4120
<S2> = 3.7505 (Exact = 3.7500)
4123
Task times cpu: 5.5s wall: 5.5s
4135
int_init: cando_txs set to always be F
4136
Caching 1-el integrals
4140
SCF calculation type: DFT
4141
Wavefunction type: spin polarized.
4143
No. of electrons : 15
4147
Spin multiplicity: 4
4148
Use of symmetry is: off; symmetry adaption is: off
4149
Maximum number of iterations: 30
4150
AO basis - number of functions: 19
4152
Convergence on energy requested: 1.00D-06
4153
Convergence on density requested: 1.00D-05
4154
Convergence on gradient requested: 5.00D-04
4158
TPSS metaGGA Exchange Functional 1.000
4162
Grid used for XC integration: medium
4163
Radial quadrature: Mura-Knowles
4164
Angular quadrature: Lebedev.
4165
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
4166
--- ---------- --------- --------- ---------
4169
Number of quadrature shells: 88
4170
Spatial weights used: Erf1
4172
Convergence Information
4173
-----------------------
4174
Convergence aids based upon iterative change in
4175
total energy or number of iterations.
4176
Levelshifting, if invoked, occurs when the
4177
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
4178
DIIS, if invoked, will attempt to extrapolate
4179
using up to (NFOCK): 10 stored Fock matrices.
4181
Damping( 0%) Levelshifting(0.5) DIIS
4182
--------------- ------------------- ---------------
4183
dE on: start ASAP start
4184
dE off: 2 iters 30 iters 30 iters
4187
Screening Tolerance Information
4188
-------------------------------
4189
Density screening/tol_rho: 1.00D-10
4190
AO Gaussian exp screening on grid/accAOfunc: 14
4191
CD Gaussian exp screening on grid/accCDfunc: 20
4192
XC Gaussian exp screening on grid/accXCfunc: 20
4193
Schwarz screening/accCoul: 1.00D-08
4196
Superposition of Atomic Density Guess
4197
-------------------------------------
4199
Sum of atomic energies: -340.59105084
4201
Non-variational initial energy
4202
------------------------------
4204
Total energy = -340.302856
4205
1-e energy = -471.084403
4206
2-e energy = 130.781547
4210
Time after variat. SCF: 35.8
4211
Time prior to 1st pass: 35.8
4213
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
4214
Record size in doubles = 12289 No. of grid_pts per rec = 3070
4215
Max. records in memory = 20 Max. recs in file = 56144
4218
Memory utilization after 1st SCF pass:
4219
Heap Space remaining (MW): 12.86 12860840
4220
Stack Space remaining (MW): 13.11 13106944
4222
convergence iter energy DeltaE RMS-Dens Diis-err time
4223
---------------- ----- ----------------- --------- --------- --------- ------
4224
d= 0,ls=0.0,diis 1 -340.6934834746 -3.41D+02 2.31D-02 3.15D-02 37.2
4227
d= 0,ls=0.0,diis 2 -340.7053419940 -1.19D-02 9.52D-03 4.28D-03 38.5
4229
d= 0,ls=0.0,diis 3 -340.7084036522 -3.06D-03 3.80D-03 5.39D-04 39.8
4231
d= 0,ls=0.0,diis 4 -340.7085917666 -1.88D-04 1.42D-03 1.86D-04 41.2
4233
d= 0,ls=0.0,diis 5 -340.7087080376 -1.16D-04 3.60D-05 5.79D-08 42.5
4235
d= 0,ls=0.0,diis 6 -340.7087080831 -4.55D-08 3.16D-06 1.31D-09 43.8
4239
Total DFT energy = -340.708708083125
4240
One electron energy = -471.178188439129
4241
Coulomb energy = 153.068990029940
4242
Exchange-Corr. energy = -22.599509673937
4243
Nuclear repulsion energy = 0.000000000000
4245
Numeric. integr. density = 14.999999988520
4247
Total iterative time = 8.0s
4251
DFT Final Alpha Molecular Orbital Analysis
4252
------------------------------------------
4254
Vector 1 Occ=1.000000D+00 E=-7.665420D+01
4255
MO Center= -7.7D-19, -4.2D-18, -1.6D-18, r^2= 4.1D-03
4256
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4257
----- ------------ --------------- ----- ------------ ---------------
4260
Vector 2 Occ=1.000000D+00 E=-6.366717D+00
4261
MO Center= -4.0D-17, 4.8D-17, 9.3D-17, r^2= 9.1D-02
4262
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4263
----- ------------ --------------- ----- ------------ ---------------
4264
2 1.043063 1 P s 1 0.297582 1 P s
4266
Vector 3 Occ=1.000000D+00 E=-4.553847D+00
4267
MO Center= -3.7D-17, 4.7D-17, -8.5D-17, r^2= 8.4D-02
4268
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4269
----- ------------ --------------- ----- ------------ ---------------
4270
7 0.974300 1 P pz 6 -0.177014 1 P py
4272
Vector 4 Occ=1.000000D+00 E=-4.553847D+00
4273
MO Center= -1.8D-17, -5.9D-17, 4.0D-17, r^2= 8.4D-02
4274
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4275
----- ------------ --------------- ----- ------------ ---------------
4276
6 0.771722 1 P py 5 0.622732 1 P px
4278
Vector 5 Occ=1.000000D+00 E=-4.553847D+00
4279
MO Center= 5.8D-17, -6.7D-17, -3.9D-17, r^2= 8.4D-02
4280
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4281
----- ------------ --------------- ----- ------------ ---------------
4282
5 0.769934 1 P px 6 -0.602297 1 P py
4285
Vector 6 Occ=1.000000D+00 E=-5.294547D-01
4286
MO Center= 8.8D-16, 1.2D-15, 9.8D-16, r^2= 1.2D+00
4287
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4288
----- ------------ --------------- ----- ------------ ---------------
4289
3 0.603462 1 P s 4 -0.446318 1 P s
4292
Vector 7 Occ=1.000000D+00 E=-2.131960D-01
4293
MO Center= 2.7D-16, -1.4D-15, -2.2D-16, r^2= 1.8D+00
4294
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4295
----- ------------ --------------- ----- ------------ ---------------
4296
9 0.749670 1 P py 12 -0.355138 1 P py
4297
6 -0.266148 1 P py 10 0.165965 1 P pz
4299
Vector 8 Occ=1.000000D+00 E=-2.131960D-01
4300
MO Center= -4.2D-16, 5.7D-16, -8.0D-16, r^2= 1.8D+00
4301
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4302
----- ------------ --------------- ----- ------------ ---------------
4303
10 0.643969 1 P pz 8 0.394932 1 P px
4304
13 -0.305065 1 P pz 7 -0.228622 1 P pz
4307
Vector 9 Occ=1.000000D+00 E=-2.131960D-01
4308
MO Center= -2.5D-16, 1.6D-16, 4.2D-16, r^2= 1.8D+00
4309
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4310
----- ------------ --------------- ----- ------------ ---------------
4311
8 0.658467 1 P px 10 -0.383919 1 P pz
4312
11 -0.311933 1 P px 5 -0.233769 1 P px
4315
Vector 10 Occ=0.000000D+00 E= 2.172160D-01
4316
MO Center= 8.2D-15, 4.2D-16, 7.4D-16, r^2= 4.5D+00
4317
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4318
----- ------------ --------------- ----- ------------ ---------------
4319
11 1.232397 1 P px 8 1.110485 1 P px
4322
Vector 11 Occ=0.000000D+00 E= 2.172160D-01
4323
MO Center= -5.3D-16, -1.9D-16, 7.3D-15, r^2= 4.5D+00
4324
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4325
----- ------------ --------------- ----- ------------ ---------------
4326
13 1.231997 1 P pz 10 1.110124 1 P pz
4329
Vector 12 Occ=0.000000D+00 E= 2.172160D-01
4330
MO Center= -2.8D-16, 8.5D-15, 4.3D-16, r^2= 4.5D+00
4331
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4332
----- ------------ --------------- ----- ------------ ---------------
4333
12 1.236258 1 P py 9 1.113964 1 P py
4336
Vector 13 Occ=0.000000D+00 E= 2.633559D-01
4337
MO Center= -6.9D-15, -7.9D-15, -8.1D-15, r^2= 3.0D+00
4338
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4339
----- ------------ --------------- ----- ------------ ---------------
4340
4 1.838187 1 P s 3 1.512790 1 P s
4342
Vector 14 Occ=0.000000D+00 E= 6.052463D-01
4343
MO Center= -4.1D-18, -7.8D-17, -1.0D-16, r^2= 8.9D-01
4344
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4345
----- ------------ --------------- ----- ------------ ---------------
4346
18 1.711412 1 P dyz 16 0.243896 1 P dxz
4348
Vector 15 Occ=0.000000D+00 E= 6.052463D-01
4349
MO Center= -3.0D-16, -7.2D-17, -5.0D-17, r^2= 8.9D-01
4350
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4351
----- ------------ --------------- ----- ------------ ---------------
4352
15 1.466487 1 P dxy 16 0.904765 1 P dxz
4354
Vector 16 Occ=0.000000D+00 E= 6.052463D-01
4355
MO Center= 1.4D-17, 1.4D-16, -2.2D-16, r^2= 8.9D-01
4356
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4357
----- ------------ --------------- ----- ------------ ---------------
4358
16 1.456196 1 P dxz 15 -0.901677 1 P dxy
4359
18 -0.250340 1 P dyz
4361
Vector 17 Occ=0.000000D+00 E= 6.052463D-01
4362
MO Center= -9.6D-16, 1.2D-16, -4.1D-17, r^2= 8.9D-01
4363
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4364
----- ------------ --------------- ----- ------------ ---------------
4365
14 0.953409 1 P dxx 19 -0.721404 1 P dzz
4366
17 -0.232005 1 P dyy 15 -0.172839 1 P dxy
4368
Vector 18 Occ=0.000000D+00 E= 6.052463D-01
4369
MO Center= -6.2D-18, -9.0D-17, 5.9D-17, r^2= 8.9D-01
4370
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4371
----- ------------ --------------- ----- ------------ ---------------
4372
17 0.971808 1 P dyy 19 -0.688094 1 P dzz
4373
14 -0.283714 1 P dxx
4375
Vector 19 Occ=0.000000D+00 E= 3.206982D+00
4376
MO Center= -5.8D-17, 9.6D-17, -6.8D-18, r^2= 7.5D-01
4377
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4378
----- ------------ --------------- ----- ------------ ---------------
4379
3 5.886698 1 P s 14 2.590204 1 P dxx
4380
17 2.590204 1 P dyy 19 2.590204 1 P dzz
4381
2 0.631481 1 P s 1 0.203441 1 P s
4384
DFT Final Beta Molecular Orbital Analysis
4385
-----------------------------------------
4387
Vector 1 Occ=1.000000D+00 E=-7.664187D+01
4388
MO Center= 1.5D-18, 2.0D-18, 2.4D-18, r^2= 4.1D-03
4389
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4390
----- ------------ --------------- ----- ------------ ---------------
4393
Vector 2 Occ=1.000000D+00 E=-6.354960D+00
4394
MO Center= 3.0D-17, -1.2D-16, -1.1D-16, r^2= 9.0D-02
4395
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4396
----- ------------ --------------- ----- ------------ ---------------
4397
2 1.043557 1 P s 1 0.297689 1 P s
4399
Vector 3 Occ=1.000000D+00 E=-4.536713D+00
4400
MO Center= 2.3D-17, 3.9D-17, 6.2D-17, r^2= 8.3D-02
4401
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4402
----- ------------ --------------- ----- ------------ ---------------
4403
7 0.979647 1 P pz 6 0.176255 1 P py
4405
Vector 4 Occ=1.000000D+00 E=-4.536713D+00
4406
MO Center= 1.4D-17, 1.2D-17, 6.4D-17, r^2= 8.3D-02
4407
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4408
----- ------------ --------------- ----- ------------ ---------------
4411
Vector 5 Occ=1.000000D+00 E=-4.536713D+00
4412
MO Center= -9.6D-18, 1.3D-16, -5.2D-17, r^2= 8.3D-02
4413
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4414
----- ------------ --------------- ----- ------------ ---------------
4415
6 0.979727 1 P py 7 -0.176769 1 P pz
4417
Vector 6 Occ=1.000000D+00 E=-3.899644D-01
4418
MO Center= -1.3D-15, -2.1D-15, -2.3D-15, r^2= 1.2D+00
4419
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4420
----- ------------ --------------- ----- ------------ ---------------
4421
3 0.637225 1 P s 4 -0.473427 1 P s
4424
Vector 7 Occ=0.000000D+00 E=-8.870673D-02
4425
MO Center= -5.9D-16, -6.2D-16, 1.3D-15, r^2= 2.1D+00
4426
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4427
----- ------------ --------------- ----- ------------ ---------------
4428
10 0.648941 1 P pz 13 -0.450105 1 P pz
4431
Vector 8 Occ=0.000000D+00 E=-8.870673D-02
4432
MO Center= 1.7D-16, 2.7D-15, -1.7D-16, r^2= 2.1D+00
4433
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4434
----- ------------ --------------- ----- ------------ ---------------
4435
9 0.661110 1 P py 12 -0.458545 1 P py
4438
Vector 9 Occ=0.000000D+00 E=-8.870673D-02
4439
MO Center= 1.3D-15, -5.3D-16, -3.8D-17, r^2= 2.1D+00
4440
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4441
----- ------------ --------------- ----- ------------ ---------------
4442
8 0.653960 1 P px 11 -0.453586 1 P px
4445
Vector 10 Occ=0.000000D+00 E= 2.838582D-01
4446
MO Center= -3.0D-15, -7.3D-16, -9.0D-16, r^2= 4.2D+00
4447
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4448
----- ------------ --------------- ----- ------------ ---------------
4449
11 1.121269 1 P px 8 1.095620 1 P px
4450
13 0.392090 1 P pz 10 0.383121 1 P pz
4451
5 -0.274953 1 P px 12 0.198574 1 P py
4454
Vector 11 Occ=0.000000D+00 E= 2.838582D-01
4455
MO Center= 1.5D-15, -7.4D-16, -4.9D-15, r^2= 4.2D+00
4456
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4457
----- ------------ --------------- ----- ------------ ---------------
4458
13 1.128274 1 P pz 10 1.102464 1 P pz
4459
11 -0.410919 1 P px 8 -0.401519 1 P px
4462
Vector 12 Occ=0.000000D+00 E= 2.838582D-01
4463
MO Center= 3.9D-16, -4.5D-15, 4.3D-16, r^2= 4.2D+00
4464
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4465
----- ------------ --------------- ----- ------------ ---------------
4466
12 1.184240 1 P py 9 1.157150 1 P py
4467
6 -0.290395 1 P py 11 -0.155922 1 P px
4468
13 -0.153865 1 P pz 8 -0.152355 1 P px
4471
Vector 13 Occ=0.000000D+00 E= 3.416563D-01
4472
MO Center= 4.4D-16, 5.1D-15, 4.9D-15, r^2= 3.0D+00
4473
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4474
----- ------------ --------------- ----- ------------ ---------------
4475
4 1.831403 1 P s 3 1.531146 1 P s
4477
Vector 14 Occ=0.000000D+00 E= 7.442368D-01
4478
MO Center= 3.7D-16, 5.5D-16, 2.2D-16, r^2= 8.9D-01
4479
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4480
----- ------------ --------------- ----- ------------ ---------------
4481
18 1.272876 1 P dyz 16 1.106581 1 P dxz
4484
Vector 15 Occ=0.000000D+00 E= 7.442368D-01
4485
MO Center= -1.9D-16, 2.3D-16, 3.2D-16, r^2= 8.9D-01
4486
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4487
----- ------------ --------------- ----- ------------ ---------------
4488
16 1.331403 1 P dxz 18 -1.075334 1 P dyz
4489
15 -0.264050 1 P dxy
4491
Vector 16 Occ=0.000000D+00 E= 7.442368D-01
4492
MO Center= 2.1D-16, 5.3D-16, 2.3D-17, r^2= 8.9D-01
4493
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4494
----- ------------ --------------- ----- ------------ ---------------
4495
15 1.649714 1 P dxy 18 -0.444860 1 P dyz
4497
Vector 17 Occ=0.000000D+00 E= 7.442368D-01
4498
MO Center= -1.6D-16, 6.1D-16, 7.0D-16, r^2= 8.9D-01
4499
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4500
----- ------------ --------------- ----- ------------ ---------------
4501
19 0.923308 1 P dzz 17 -0.760111 1 P dyy
4502
15 0.243976 1 P dxy 14 -0.163197 1 P dxx
4503
18 -0.159609 1 P dyz
4505
Vector 18 Occ=0.000000D+00 E= 7.442368D-01
4506
MO Center= 5.5D-16, 1.6D-16, 3.0D-16, r^2= 8.9D-01
4507
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4508
----- ------------ --------------- ----- ------------ ---------------
4509
14 0.986357 1 P dxx 17 -0.633943 1 P dyy
4510
19 -0.352414 1 P dzz
4512
Vector 19 Occ=0.000000D+00 E= 3.272586D+00
4513
MO Center= 3.7D-17, 3.5D-17, 2.4D-17, r^2= 7.5D-01
4514
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4515
----- ------------ --------------- ----- ------------ ---------------
4516
3 5.878380 1 P s 14 2.590485 1 P dxx
4517
17 2.590485 1 P dyy 19 2.590485 1 P dzz
4518
2 0.628152 1 P s 1 0.202512 1 P s
4521
alpha - beta orbital overlaps
4522
-----------------------------
4525
alpha 1 2 3 4 5 6 7 8 9 10
4526
beta 1 2 3 5 4 6 8 7 9 10
4527
overlap 1.000 1.000 0.930 0.737 0.755 1.000 0.991 0.721 0.718 0.960
4530
alpha 11 12 13 14 15 16 17 18 19
4531
beta 11 12 13 14 16 15 18 17 19
4532
overlap 0.956 0.977 1.000 0.806 0.808 0.815 0.892 0.884 1.000
4534
--------------------------
4535
Expectation value of S2:
4536
--------------------------
4537
<S2> = 3.7503 (Exact = 3.7500)
4540
Task times cpu: 8.1s wall: 8.2s
4552
int_init: cando_txs set to always be F
4553
Caching 1-el integrals
4557
SCF calculation type: DFT
4558
Wavefunction type: spin polarized.
4560
No. of electrons : 15
4564
Spin multiplicity: 4
4565
Use of symmetry is: off; symmetry adaption is: off
4566
Maximum number of iterations: 30
4567
AO basis - number of functions: 19
4569
Convergence on energy requested: 1.00D-06
4570
Convergence on density requested: 1.00D-05
4571
Convergence on gradient requested: 5.00D-04
4575
M05 metaGGA Exchange Functional 1.000
4579
Grid used for XC integration: medium
4580
Radial quadrature: Mura-Knowles
4581
Angular quadrature: Lebedev.
4582
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
4583
--- ---------- --------- --------- ---------
4586
Number of quadrature shells: 88
4587
Spatial weights used: Erf1
4589
Convergence Information
4590
-----------------------
4591
Convergence aids based upon iterative change in
4592
total energy or number of iterations.
4593
Levelshifting, if invoked, occurs when the
4594
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
4595
DIIS, if invoked, will attempt to extrapolate
4596
using up to (NFOCK): 10 stored Fock matrices.
4598
Damping( 0%) Levelshifting(0.5) DIIS
4599
--------------- ------------------- ---------------
4600
dE on: start ASAP start
4601
dE off: 2 iters 30 iters 30 iters
4604
Screening Tolerance Information
4605
-------------------------------
4606
Density screening/tol_rho: 1.00D-10
4607
AO Gaussian exp screening on grid/accAOfunc: 14
4608
CD Gaussian exp screening on grid/accCDfunc: 20
4609
XC Gaussian exp screening on grid/accXCfunc: 20
4610
Schwarz screening/accCoul: 1.00D-08
4613
Superposition of Atomic Density Guess
4614
-------------------------------------
4616
Sum of atomic energies: -340.59105084
4618
Non-variational initial energy
4619
------------------------------
4621
Total energy = -340.302856
4622
1-e energy = -471.084403
4623
2-e energy = 130.781547
4627
Time after variat. SCF: 43.9
4628
Time prior to 1st pass: 43.9
4630
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
4631
Record size in doubles = 12289 No. of grid_pts per rec = 3070
4632
Max. records in memory = 20 Max. recs in file = 56144
4635
Memory utilization after 1st SCF pass:
4636
Heap Space remaining (MW): 12.86 12860840
4637
Stack Space remaining (MW): 13.11 13106944
4639
convergence iter energy DeltaE RMS-Dens Diis-err time
4640
---------------- ----- ----------------- --------- --------- --------- ------
4641
d= 0,ls=0.0,diis 1 -340.6399307686 -3.41D+02 2.57D-02 4.55D-02 45.2
4644
d= 0,ls=0.0,diis 2 -340.6517497019 -1.18D-02 1.36D-02 6.98D-03 46.5
4646
d= 0,ls=0.0,diis 3 -340.6557862739 -4.04D-03 7.47D-03 1.68D-03 47.7
4648
d= 0,ls=0.0,diis 4 -340.6562361511 -4.50D-04 3.32D-03 9.82D-04 49.0
4650
d= 0,ls=0.0,diis 5 -340.6568650837 -6.29D-04 4.02D-05 8.41D-08 50.2
4652
d= 0,ls=0.0,diis 6 -340.6568651714 -8.78D-08 7.95D-06 5.02D-09 51.4
4656
Total DFT energy = -340.656865171437
4657
One electron energy = -471.208877295853
4658
Coulomb energy = 153.097312269910
4659
Exchange-Corr. energy = -22.545300145494
4660
Nuclear repulsion energy = 0.000000000000
4662
Numeric. integr. density = 14.999999988398
4664
Total iterative time = 7.5s
4668
DFT Final Alpha Molecular Orbital Analysis
4669
------------------------------------------
4671
Vector 1 Occ=1.000000D+00 E=-7.609011D+01
4672
MO Center= 3.0D-18, -4.3D-18, -2.5D-18, r^2= 4.1D-03
4673
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4674
----- ------------ --------------- ----- ------------ ---------------
4677
Vector 2 Occ=1.000000D+00 E=-6.272447D+00
4678
MO Center= -3.5D-16, -3.7D-16, -1.1D-16, r^2= 9.1D-02
4679
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4680
----- ------------ --------------- ----- ------------ ---------------
4681
2 1.040474 1 P s 1 0.296644 1 P s
4683
Vector 3 Occ=1.000000D+00 E=-4.488983D+00
4684
MO Center= 5.8D-17, 1.0D-16, 1.6D-16, r^2= 8.4D-02
4685
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4686
----- ------------ --------------- ----- ------------ ---------------
4687
7 0.806739 1 P pz 6 0.570213 1 P py
4689
Vector 4 Occ=1.000000D+00 E=-4.488983D+00
4690
MO Center= -3.6D-17, -7.2D-17, -9.6D-18, r^2= 8.4D-02
4691
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4692
----- ------------ --------------- ----- ------------ ---------------
4693
5 0.746121 1 P px 6 -0.579520 1 P py
4696
Vector 5 Occ=1.000000D+00 E=-4.488983D+00
4697
MO Center= 8.1D-17, 8.0D-17, -1.1D-16, r^2= 8.4D-02
4698
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4699
----- ------------ --------------- ----- ------------ ---------------
4700
5 0.647514 1 P px 6 0.571733 1 P py
4703
Vector 6 Occ=1.000000D+00 E=-4.999329D-01
4704
MO Center= -2.3D-14, -2.3D-14, -2.3D-14, r^2= 1.2D+00
4705
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4706
----- ------------ --------------- ----- ------------ ---------------
4707
3 0.657411 1 P s 4 -0.430408 1 P s
4710
Vector 7 Occ=1.000000D+00 E=-1.987889D-01
4711
MO Center= -5.2D-15, -7.6D-15, 1.5D-14, r^2= 1.8D+00
4712
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4713
----- ------------ --------------- ----- ------------ ---------------
4714
10 0.760099 1 P pz 13 -0.362378 1 P pz
4717
Vector 8 Occ=1.000000D+00 E=-1.987889D-01
4718
MO Center= -1.1D-14, 7.1D-15, -3.5D-15, r^2= 1.8D+00
4719
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4720
----- ------------ --------------- ----- ------------ ---------------
4721
9 0.687172 1 P py 8 -0.328004 1 P px
4722
12 -0.327610 1 P py 6 -0.245324 1 P py
4725
Vector 9 Occ=1.000000D+00 E=-1.987889D-01
4726
MO Center= 2.4D-14, 8.9D-15, -3.0D-15, r^2= 1.8D+00
4727
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4728
----- ------------ --------------- ----- ------------ ---------------
4729
8 0.692651 1 P px 11 -0.330222 1 P px
4730
9 0.324898 1 P py 5 -0.247280 1 P px
4733
Vector 10 Occ=0.000000D+00 E= 1.975992D-01
4734
MO Center= 3.2D-15, -1.0D-14, -1.5D-13, r^2= 4.5D+00
4735
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4736
----- ------------ --------------- ----- ------------ ---------------
4737
13 1.235949 1 P pz 10 1.115079 1 P pz
4740
Vector 11 Occ=0.000000D+00 E= 1.975992D-01
4741
MO Center= -5.1D-14, 2.9D-14, -6.2D-15, r^2= 4.5D+00
4742
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4743
----- ------------ --------------- ----- ------------ ---------------
4744
11 1.035943 1 P px 8 0.934633 1 P px
4745
12 -0.674577 1 P py 9 -0.608607 1 P py
4746
5 -0.231853 1 P px 6 0.150976 1 P py
4748
Vector 12 Occ=0.000000D+00 E= 1.975992D-01
4749
MO Center= -1.1D-13, -1.7D-13, 1.6D-15, r^2= 4.5D+00
4750
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4751
----- ------------ --------------- ----- ------------ ---------------
4752
12 1.036829 1 P py 9 0.935432 1 P py
4753
11 0.677055 1 P px 8 0.610842 1 P px
4754
6 -0.232051 1 P py 5 -0.151531 1 P px
4756
Vector 13 Occ=0.000000D+00 E= 2.411737D-01
4757
MO Center= 1.5D-13, 1.4D-13, 1.4D-13, r^2= 3.0D+00
4758
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4759
----- ------------ --------------- ----- ------------ ---------------
4760
4 1.841813 1 P s 3 1.562765 1 P s
4762
Vector 14 Occ=0.000000D+00 E= 5.688880D-01
4763
MO Center= 1.9D-15, 9.2D-15, 6.6D-15, r^2= 8.9D-01
4764
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4765
----- ------------ --------------- ----- ------------ ---------------
4766
18 1.682766 1 P dyz 16 0.401117 1 P dxz
4768
Vector 15 Occ=0.000000D+00 E= 5.688880D-01
4769
MO Center= 5.0D-15, 2.0D-15, 8.3D-15, r^2= 8.9D-01
4770
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4771
----- ------------ --------------- ----- ------------ ---------------
4772
16 1.603001 1 P dxz 15 0.535772 1 P dxy
4773
18 -0.357330 1 P dyz
4775
Vector 16 Occ=0.000000D+00 E= 5.688880D-01
4776
MO Center= 1.0D-14, 7.4D-15, 1.1D-15, r^2= 8.9D-01
4777
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4778
----- ------------ --------------- ----- ------------ ---------------
4779
15 1.497741 1 P dxy 16 -0.503438 1 P dxz
4780
17 0.394849 1 P dyy 19 -0.215757 1 P dzz
4781
18 0.185102 1 P dyz 14 -0.179091 1 P dxx
4783
Vector 17 Occ=0.000000D+00 E= 5.688880D-01
4784
MO Center= 1.3D-15, 8.0D-15, 1.6D-15, r^2= 8.9D-01
4785
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4786
----- ------------ --------------- ----- ------------ ---------------
4787
17 0.916322 1 P dyy 15 -0.679178 1 P dxy
4788
19 -0.477862 1 P dzz 14 -0.438460 1 P dxx
4790
Vector 18 Occ=0.000000D+00 E= 5.688880D-01
4791
MO Center= 7.8D-15, -1.6D-16, 7.1D-15, r^2= 8.9D-01
4792
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4793
----- ------------ --------------- ----- ------------ ---------------
4794
14 0.880675 1 P dxx 19 -0.848844 1 P dzz
4796
Vector 19 Occ=0.000000D+00 E= 3.082074D+00
4797
MO Center= -1.1D-16, -1.6D-17, 3.6D-17, r^2= 7.6D-01
4798
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4799
----- ------------ --------------- ----- ------------ ---------------
4800
3 5.867944 1 P s 14 2.591455 1 P dxx
4801
17 2.591455 1 P dyy 19 2.591455 1 P dzz
4802
2 0.631533 1 P s 1 0.202963 1 P s
4805
DFT Final Beta Molecular Orbital Analysis
4806
-----------------------------------------
4808
Vector 1 Occ=1.000000D+00 E=-7.608517D+01
4809
MO Center= 2.6D-18, -6.5D-19, -1.2D-18, r^2= 4.1D-03
4810
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4811
----- ------------ --------------- ----- ------------ ---------------
4814
Vector 2 Occ=1.000000D+00 E=-6.254851D+00
4815
MO Center= 2.1D-17, 1.6D-17, 1.6D-16, r^2= 9.1D-02
4816
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4817
----- ------------ --------------- ----- ------------ ---------------
4818
2 1.042321 1 P s 1 0.297265 1 P s
4820
Vector 3 Occ=1.000000D+00 E=-4.472331D+00
4821
MO Center= 3.1D-17, 1.7D-17, 1.4D-17, r^2= 8.3D-02
4822
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4823
----- ------------ --------------- ----- ------------ ---------------
4824
7 0.948559 1 P pz 6 -0.300756 1 P py
4826
Vector 4 Occ=1.000000D+00 E=-4.472331D+00
4827
MO Center= 1.7D-16, 4.6D-17, 2.2D-17, r^2= 8.3D-02
4828
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4829
----- ------------ --------------- ----- ------------ ---------------
4830
5 0.934886 1 P px 6 -0.332972 1 P py
4832
Vector 5 Occ=1.000000D+00 E=-4.472331D+00
4833
MO Center= 8.9D-17, 1.7D-16, 1.4D-17, r^2= 8.3D-02
4834
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4835
----- ------------ --------------- ----- ------------ ---------------
4836
6 0.888632 1 P py 5 0.340889 1 P px
4839
Vector 6 Occ=1.000000D+00 E=-3.768959D-01
4840
MO Center= 3.3D-14, 3.3D-14, 3.3D-14, r^2= 1.2D+00
4841
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4842
----- ------------ --------------- ----- ------------ ---------------
4843
3 0.659587 1 P s 4 -0.459705 1 P s
4846
Vector 7 Occ=0.000000D+00 E=-9.425397D-02
4847
MO Center= 1.0D-14, 2.8D-15, -3.0D-14, r^2= 2.3D+00
4848
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4849
----- ------------ --------------- ----- ------------ ---------------
4850
10 0.621808 1 P pz 13 -0.496194 1 P pz
4853
Vector 8 Occ=0.000000D+00 E=-9.425397D-02
4854
MO Center= -4.4D-15, -4.3D-14, 4.0D-15, r^2= 2.3D+00
4855
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4856
----- ------------ --------------- ----- ------------ ---------------
4857
9 0.623021 1 P py 12 -0.497161 1 P py
4860
Vector 9 Occ=0.000000D+00 E=-9.425397D-02
4861
MO Center= -3.5D-14, 1.1D-14, -3.6D-15, r^2= 2.3D+00
4862
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4863
----- ------------ --------------- ----- ------------ ---------------
4864
8 0.611973 1 P px 11 -0.488346 1 P px
4867
Vector 10 Occ=0.000000D+00 E= 2.421796D-01
4868
MO Center= -9.2D-15, 2.2D-15, 2.1D-15, r^2= 4.1D+00
4869
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4870
----- ------------ --------------- ----- ------------ ---------------
4871
8 1.197985 1 P px 11 1.188313 1 P px
4874
Vector 11 Occ=0.000000D+00 E= 2.421796D-01
4875
MO Center= 2.6D-15, 4.5D-15, -8.3D-15, r^2= 4.1D+00
4876
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4877
----- ------------ --------------- ----- ------------ ---------------
4878
10 1.173137 1 P pz 13 1.163665 1 P pz
4879
7 -0.297602 1 P pz 9 -0.243331 1 P py
4882
Vector 12 Occ=0.000000D+00 E= 2.421796D-01
4883
MO Center= 2.2D-15, -1.7D-14, -1.8D-15, r^2= 4.1D+00
4884
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4885
----- ------------ --------------- ----- ------------ ---------------
4886
9 1.173041 1 P py 12 1.163570 1 P py
4887
6 -0.297577 1 P py 10 0.243243 1 P pz
4890
Vector 13 Occ=0.000000D+00 E= 2.830416D-01
4891
MO Center= 2.3D-14, 2.8D-14, 2.5D-14, r^2= 3.0D+00
4892
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4893
----- ------------ --------------- ----- ------------ ---------------
4894
4 1.834916 1 P s 3 1.518096 1 P s
4896
Vector 14 Occ=0.000000D+00 E= 6.871772D-01
4897
MO Center= -3.6D-15, -7.6D-16, -6.1D-15, r^2= 8.9D-01
4898
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4899
----- ------------ --------------- ----- ------------ ---------------
4900
16 1.522790 1 P dxz 18 -0.612219 1 P dyz
4903
Vector 15 Occ=0.000000D+00 E= 6.871772D-01
4904
MO Center= -4.6D-15, -7.9D-15, -8.5D-15, r^2= 8.9D-01
4905
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4906
----- ------------ --------------- ----- ------------ ---------------
4907
18 1.579882 1 P dyz 15 0.563053 1 P dxy
4910
Vector 16 Occ=0.000000D+00 E= 6.871772D-01
4911
MO Center= -5.5D-15, -2.6D-15, 1.7D-15, r^2= 8.9D-01
4912
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4913
----- ------------ --------------- ----- ------------ ---------------
4914
15 1.516169 1 P dxy 16 -0.697319 1 P dxz
4915
18 -0.348680 1 P dyz 14 -0.169905 1 P dxx
4917
Vector 17 Occ=0.000000D+00 E= 6.871772D-01
4918
MO Center= 1.8D-16, -5.4D-15, -7.0D-15, r^2= 8.9D-01
4919
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4920
----- ------------ --------------- ----- ------------ ---------------
4921
19 -0.885719 1 P dzz 17 0.842445 1 P dyy
4923
Vector 18 Occ=0.000000D+00 E= 6.871772D-01
4924
MO Center= -8.7D-15, -3.3D-15, -1.8D-15, r^2= 8.9D-01
4925
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4926
----- ------------ --------------- ----- ------------ ---------------
4927
14 0.984287 1 P dxx 17 -0.522438 1 P dyy
4928
19 -0.461849 1 P dzz 15 0.275981 1 P dxy
4930
Vector 19 Occ=0.000000D+00 E= 3.157760D+00
4931
MO Center= 8.6D-17, 9.6D-17, 4.7D-18, r^2= 7.5D-01
4932
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4933
----- ------------ --------------- ----- ------------ ---------------
4934
3 5.879367 1 P s 14 2.590323 1 P dxx
4935
17 2.590323 1 P dyy 19 2.590323 1 P dzz
4936
2 0.629307 1 P s 1 0.203020 1 P s
4939
alpha - beta orbital overlaps
4940
-----------------------------
4943
alpha 1 2 3 4 5 6 7 8 9 10
4944
beta 1 2 5 4 3 6 7 8 9 11
4945
overlap 1.000 1.000 0.788 0.876 0.663 1.000 0.964 0.801 0.806 0.960
4948
alpha 11 12 13 14 15 16 17 18 19
4949
beta 10 12 13 15 14 16 17 18 19
4950
overlap 0.837 0.818 1.000 0.928 0.987 0.900 0.800 0.848 1.000
4952
--------------------------
4953
Expectation value of S2:
4954
--------------------------
4955
<S2> = 3.7503 (Exact = 3.7500)
4958
Task times cpu: 7.6s wall: 7.6s
4970
int_init: cando_txs set to always be F
4971
Caching 1-el integrals
4975
SCF calculation type: DFT
4976
Wavefunction type: spin polarized.
4978
No. of electrons : 15
4982
Spin multiplicity: 4
4983
Use of symmetry is: off; symmetry adaption is: off
4984
Maximum number of iterations: 30
4985
AO basis - number of functions: 19
4987
Convergence on energy requested: 1.00D-06
4988
Convergence on density requested: 1.00D-05
4989
Convergence on gradient requested: 5.00D-04
4993
M05-2X metaGGA Exchange Functional 1.000
4997
Grid used for XC integration: medium
4998
Radial quadrature: Mura-Knowles
4999
Angular quadrature: Lebedev.
5000
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
5001
--- ---------- --------- --------- ---------
5004
Number of quadrature shells: 88
5005
Spatial weights used: Erf1
5007
Convergence Information
5008
-----------------------
5009
Convergence aids based upon iterative change in
5010
total energy or number of iterations.
5011
Levelshifting, if invoked, occurs when the
5012
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
5013
DIIS, if invoked, will attempt to extrapolate
5014
using up to (NFOCK): 10 stored Fock matrices.
5016
Damping( 0%) Levelshifting(0.5) DIIS
5017
--------------- ------------------- ---------------
5018
dE on: start ASAP start
5019
dE off: 2 iters 30 iters 30 iters
5022
Screening Tolerance Information
5023
-------------------------------
5024
Density screening/tol_rho: 1.00D-10
5025
AO Gaussian exp screening on grid/accAOfunc: 14
5026
CD Gaussian exp screening on grid/accCDfunc: 20
5027
XC Gaussian exp screening on grid/accXCfunc: 20
5028
Schwarz screening/accCoul: 1.00D-08
5031
Superposition of Atomic Density Guess
5032
-------------------------------------
5034
Sum of atomic energies: -340.59105084
5036
Non-variational initial energy
5037
------------------------------
5039
Total energy = -340.302856
5040
1-e energy = -471.084403
5041
2-e energy = 130.781547
5045
Time after variat. SCF: 51.5
5046
Time prior to 1st pass: 51.5
5048
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
5049
Record size in doubles = 12289 No. of grid_pts per rec = 3070
5050
Max. records in memory = 20 Max. recs in file = 56144
5053
Memory utilization after 1st SCF pass:
5054
Heap Space remaining (MW): 12.86 12860840
5055
Stack Space remaining (MW): 13.11 13106944
5057
convergence iter energy DeltaE RMS-Dens Diis-err time
5058
---------------- ----- ----------------- --------- --------- --------- ------
5059
d= 0,ls=0.0,diis 1 -340.3813413247 -3.40D+02 2.46D-02 9.22D-02 52.8
5062
d= 0,ls=0.0,diis 2 -340.3930486600 -1.17D-02 1.71D-02 7.89D-03 54.0
5064
d= 0,ls=0.0,diis 3 -340.3959137343 -2.87D-03 1.42D-02 4.59D-03 55.2
5066
d= 0,ls=0.0,diis 4 -340.3960897445 -1.76D-04 7.12D-03 4.19D-03 56.5
5068
d= 0,ls=0.0,diis 5 -340.3988484365 -2.76D-03 6.09D-05 6.72D-07 57.7
5070
d= 0,ls=0.0,diis 6 -340.3988485970 -1.61D-07 3.18D-05 7.45D-08 58.9
5072
d= 0,ls=0.0,diis 7 -340.3988486150 -1.80D-08 1.93D-06 2.85D-10 60.2
5076
Total DFT energy = -340.398848614990
5077
One electron energy = -470.758209751446
5078
Coulomb energy = 152.600704331254
5079
Exchange-Corr. energy = -22.241343194799
5080
Nuclear repulsion energy = 0.000000000000
5082
Numeric. integr. density = 14.999999987064
5084
Total iterative time = 8.6s
5088
DFT Final Alpha Molecular Orbital Analysis
5089
------------------------------------------
5091
Vector 1 Occ=1.000000D+00 E=-7.581819D+01
5092
MO Center= -3.7D-18, 3.6D-18, -9.9D-20, r^2= 4.1D-03
5093
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5094
----- ------------ --------------- ----- ------------ ---------------
5097
Vector 2 Occ=1.000000D+00 E=-6.011911D+00
5098
MO Center= 4.1D-16, 4.8D-16, 3.0D-16, r^2= 9.3D-02
5099
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5100
----- ------------ --------------- ----- ------------ ---------------
5101
2 1.033203 1 P s 1 0.294302 1 P s
5103
Vector 3 Occ=1.000000D+00 E=-4.397167D+00
5104
MO Center= -9.7D-17, -1.3D-16, -4.8D-16, r^2= 8.3D-02
5105
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5106
----- ------------ --------------- ----- ------------ ---------------
5107
7 0.871233 1 P pz 6 0.371663 1 P py
5110
Vector 4 Occ=1.000000D+00 E=-4.397167D+00
5111
MO Center= -2.6D-16, -2.3D-16, 2.7D-16, r^2= 8.3D-02
5112
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5113
----- ------------ --------------- ----- ------------ ---------------
5114
5 0.689931 1 P px 6 0.539966 1 P py
5117
Vector 5 Occ=1.000000D+00 E=-4.397167D+00
5118
MO Center= 8.9D-17, -5.3D-17, 4.5D-17, r^2= 8.3D-02
5119
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5120
----- ------------ --------------- ----- ------------ ---------------
5121
6 0.748585 1 P py 5 -0.648981 1 P px
5123
Vector 6 Occ=1.000000D+00 E=-4.403581D-01
5124
MO Center= 1.3D-14, 1.4D-14, 1.4D-14, r^2= 1.2D+00
5125
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5126
----- ------------ --------------- ----- ------------ ---------------
5127
3 0.656108 1 P s 4 -0.444940 1 P s
5130
Vector 7 Occ=1.000000D+00 E=-1.782791D-01
5131
MO Center= -1.4D-14, -2.3D-15, -8.9D-15, r^2= 1.9D+00
5132
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5133
----- ------------ --------------- ----- ------------ ---------------
5134
8 0.605994 1 P px 10 0.405806 1 P pz
5135
11 -0.312199 1 P px 5 -0.215902 1 P px
5136
13 -0.209065 1 P pz 9 0.166936 1 P py
5138
Vector 8 Occ=1.000000D+00 E=-1.782791D-01
5139
MO Center= 3.1D-15, -6.1D-15, 4.4D-15, r^2= 1.9D+00
5140
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5141
----- ------------ --------------- ----- ------------ ---------------
5142
9 0.719612 1 P py 12 -0.370733 1 P py
5143
6 -0.256381 1 P py 10 -0.192744 1 P pz
5145
Vector 9 Occ=1.000000D+00 E=-1.782791D-01
5146
MO Center= 5.1D-15, 1.6D-15, -1.7D-15, r^2= 1.9D+00
5147
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5148
----- ------------ --------------- ----- ------------ ---------------
5149
10 0.598286 1 P pz 8 -0.433315 1 P px
5150
13 -0.308228 1 P pz 11 0.223238 1 P px
5151
7 -0.213156 1 P pz 5 0.154380 1 P px
5153
Vector 10 Occ=0.000000D+00 E= 1.734324D-01
5154
MO Center= 6.9D-14, -2.3D-15, -4.6D-15, r^2= 4.4D+00
5155
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5156
----- ------------ --------------- ----- ------------ ---------------
5157
11 1.227550 1 P px 8 1.125267 1 P px
5160
Vector 11 Occ=0.000000D+00 E= 1.734324D-01
5161
MO Center= 2.2D-15, -1.3D-14, 2.6D-14, r^2= 4.4D+00
5162
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5163
----- ------------ --------------- ----- ------------ ---------------
5164
13 1.070733 1 P pz 10 0.981516 1 P pz
5165
12 -0.607564 1 P py 9 -0.556940 1 P py
5168
Vector 12 Occ=0.000000D+00 E= 1.734324D-01
5169
MO Center= 1.0D-14, 1.1D-13, 6.3D-14, r^2= 4.4D+00
5170
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5171
----- ------------ --------------- ----- ------------ ---------------
5172
12 1.071038 1 P py 9 0.981796 1 P py
5173
13 0.602639 1 P pz 10 0.552425 1 P pz
5176
Vector 13 Occ=0.000000D+00 E= 1.984248D-01
5177
MO Center= -7.9D-14, -9.4D-14, -8.2D-14, r^2= 3.0D+00
5178
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5179
----- ------------ --------------- ----- ------------ ---------------
5180
4 1.838433 1 P s 3 1.549694 1 P s
5182
Vector 14 Occ=0.000000D+00 E= 5.175453D-01
5183
MO Center= -1.5D-15, -2.4D-15, 3.9D-16, r^2= 8.9D-01
5184
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5185
----- ------------ --------------- ----- ------------ ---------------
5186
15 1.644977 1 P dxy 18 -0.507742 1 P dyz
5188
Vector 15 Occ=0.000000D+00 E= 5.175453D-01
5189
MO Center= -1.1D-15, -1.8D-15, -3.5D-15, r^2= 8.9D-01
5190
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5191
----- ------------ --------------- ----- ------------ ---------------
5192
18 1.579533 1 P dyz 15 0.539212 1 P dxy
5193
16 -0.378662 1 P dxz 19 -0.151831 1 P dzz
5195
Vector 16 Occ=0.000000D+00 E= 5.175453D-01
5196
MO Center= -3.7D-15, -1.1D-15, -3.1D-15, r^2= 8.9D-01
5197
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5198
----- ------------ --------------- ----- ------------ ---------------
5199
16 1.657948 1 P dxz 18 0.437983 1 P dyz
5201
Vector 17 Occ=0.000000D+00 E= 5.175453D-01
5202
MO Center= -1.6D-15, -7.6D-16, -4.4D-15, r^2= 8.9D-01
5203
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5204
----- ------------ --------------- ----- ------------ ---------------
5205
19 0.944166 1 P dzz 14 -0.684920 1 P dxx
5206
16 -0.296130 1 P dxz 17 -0.259246 1 P dyy
5209
Vector 18 Occ=0.000000D+00 E= 5.175453D-01
5210
MO Center= -2.1D-15, -3.9D-15, -3.0D-16, r^2= 8.9D-01
5211
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5212
----- ------------ --------------- ----- ------------ ---------------
5213
17 0.964002 1 P dyy 14 -0.708490 1 P dxx
5214
19 -0.255512 1 P dzz
5216
Vector 19 Occ=0.000000D+00 E= 3.013759D+00
5217
MO Center= 1.2D-18, 4.9D-17, -8.2D-17, r^2= 7.6D-01
5218
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5219
----- ------------ --------------- ----- ------------ ---------------
5220
3 5.871458 1 P s 14 2.591143 1 P dxx
5221
17 2.591143 1 P dyy 19 2.591143 1 P dzz
5222
2 0.639596 1 P s 1 0.205883 1 P s
5225
DFT Final Beta Molecular Orbital Analysis
5226
-----------------------------------------
5228
Vector 1 Occ=1.000000D+00 E=-7.580279D+01
5229
MO Center= 1.0D-18, -1.8D-18, -1.5D-18, r^2= 4.1D-03
5230
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5231
----- ------------ --------------- ----- ------------ ---------------
5234
Vector 2 Occ=1.000000D+00 E=-6.005630D+00
5235
MO Center= 3.3D-16, 3.1D-16, 4.9D-16, r^2= 9.3D-02
5236
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5237
----- ------------ --------------- ----- ------------ ---------------
5238
2 1.032674 1 P s 1 0.293994 1 P s
5240
Vector 3 Occ=1.000000D+00 E=-4.383012D+00
5241
MO Center= 8.0D-17, 1.3D-16, -1.9D-16, r^2= 8.3D-02
5242
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5243
----- ------------ --------------- ----- ------------ ---------------
5244
7 0.873749 1 P pz 6 -0.464603 1 P py
5246
Vector 4 Occ=1.000000D+00 E=-4.383012D+00
5247
MO Center= -7.9D-17, 6.0D-17, 2.4D-17, r^2= 8.3D-02
5248
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5249
----- ------------ --------------- ----- ------------ ---------------
5250
5 0.903540 1 P px 6 -0.403160 1 P py
5252
Vector 5 Occ=1.000000D+00 E=-4.383012D+00
5253
MO Center= -1.5D-16, -4.3D-16, -2.3D-16, r^2= 8.3D-02
5254
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5255
----- ------------ --------------- ----- ------------ ---------------
5256
6 0.782193 1 P py 7 0.464204 1 P pz
5259
Vector 6 Occ=1.000000D+00 E=-3.909728D-01
5260
MO Center= -8.5D-15, -7.9D-15, -8.1D-15, r^2= 1.2D+00
5261
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5262
----- ------------ --------------- ----- ------------ ---------------
5263
3 0.592850 1 P s 4 -0.459867 1 P s
5266
Vector 7 Occ=0.000000D+00 E=-1.176565D-01
5267
MO Center= 7.0D-15, -9.6D-16, -2.2D-15, r^2= 2.2D+00
5268
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5269
----- ------------ --------------- ----- ------------ ---------------
5270
8 0.648741 1 P px 11 -0.471858 1 P px
5273
Vector 8 Occ=0.000000D+00 E=-1.176565D-01
5274
MO Center= 1.2D-15, 9.8D-15, 9.6D-15, r^2= 2.2D+00
5275
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5276
----- ------------ --------------- ----- ------------ ---------------
5277
9 0.464193 1 P py 10 0.458347 1 P pz
5278
12 -0.337628 1 P py 13 -0.333377 1 P pz
5279
6 -0.172246 1 P py 7 -0.170076 1 P pz
5281
Vector 9 Occ=0.000000D+00 E=-1.176565D-01
5282
MO Center= -9.8D-16, -1.4D-15, -2.3D-16, r^2= 2.2D+00
5283
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5284
----- ------------ --------------- ----- ------------ ---------------
5285
9 0.467335 1 P py 10 -0.459426 1 P pz
5286
12 -0.339913 1 P py 13 0.334161 1 P pz
5287
6 -0.173411 1 P py 7 0.170477 1 P pz
5289
Vector 10 Occ=0.000000D+00 E= 1.924737D-01
5290
MO Center= 2.7D-14, -3.4D-15, -5.3D-15, r^2= 4.1D+00
5291
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5292
----- ------------ --------------- ----- ------------ ---------------
5293
11 1.167426 1 P px 8 1.152775 1 P px
5294
5 -0.291368 1 P px 13 -0.240514 1 P pz
5297
Vector 11 Occ=0.000000D+00 E= 1.924737D-01
5298
MO Center= 1.1D-14, 3.3D-15, 5.3D-14, r^2= 4.1D+00
5299
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5300
----- ------------ --------------- ----- ------------ ---------------
5301
13 1.171177 1 P pz 10 1.156479 1 P pz
5302
7 -0.292304 1 P pz 11 0.248726 1 P px
5305
Vector 12 Occ=0.000000D+00 E= 1.924737D-01
5306
MO Center= 4.0D-15, 4.1D-14, -3.0D-15, r^2= 4.1D+00
5307
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5308
----- ------------ --------------- ----- ------------ ---------------
5309
12 1.190101 1 P py 9 1.175166 1 P py
5312
Vector 13 Occ=0.000000D+00 E= 2.852209D-01
5313
MO Center= -4.5D-14, -4.3D-14, -4.6D-14, r^2= 3.0D+00
5314
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5315
----- ------------ --------------- ----- ------------ ---------------
5316
4 1.834845 1 P s 3 1.431602 1 P s
5317
14 -0.167893 1 P dxx 17 -0.167893 1 P dyy
5318
19 -0.167893 1 P dzz
5320
Vector 14 Occ=0.000000D+00 E= 6.554757D-01
5321
MO Center= 9.2D-16, -1.8D-16, 4.4D-16, r^2= 8.9D-01
5322
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5323
----- ------------ --------------- ----- ------------ ---------------
5324
16 1.675724 1 P dxz 15 -0.385421 1 P dxy
5325
18 -0.200467 1 P dyz
5327
Vector 15 Occ=0.000000D+00 E= 6.554757D-01
5328
MO Center= 6.7D-16, 1.0D-15, 4.8D-16, r^2= 8.9D-01
5329
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5330
----- ------------ --------------- ----- ------------ ---------------
5331
15 1.623078 1 P dxy 18 0.430050 1 P dyz
5334
Vector 16 Occ=0.000000D+00 E= 6.554757D-01
5335
MO Center= -1.6D-16, 9.0D-16, 7.5D-16, r^2= 8.9D-01
5336
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5337
----- ------------ --------------- ----- ------------ ---------------
5338
18 1.660793 1 P dyz 15 -0.464587 1 P dxy
5340
Vector 17 Occ=0.000000D+00 E= 6.554757D-01
5341
MO Center= 8.7D-16, -7.9D-18, 4.7D-16, r^2= 8.9D-01
5342
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5343
----- ------------ --------------- ----- ------------ ---------------
5344
14 0.894612 1 P dxx 19 -0.833905 1 P dzz
5346
Vector 18 Occ=0.000000D+00 E= 6.554757D-01
5347
MO Center= 1.4D-16, 9.6D-16, 4.0D-16, r^2= 8.9D-01
5348
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5349
----- ------------ --------------- ----- ------------ ---------------
5350
17 0.994875 1 P dyy 19 -0.550884 1 P dzz
5351
14 -0.443990 1 P dxx
5353
Vector 19 Occ=0.000000D+00 E= 3.016125D+00
5354
MO Center= 6.1D-16, 5.4D-16, 6.0D-16, r^2= 7.3D-01
5355
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5356
----- ------------ --------------- ----- ------------ ---------------
5357
3 5.908036 1 P s 14 2.588115 1 P dxx
5358
17 2.588115 1 P dyy 19 2.588115 1 P dzz
5359
2 0.644583 1 P s 1 0.208427 1 P s
5362
alpha - beta orbital overlaps
5363
-----------------------------
5366
alpha 1 2 3 4 5 6 7 8 9 10
5367
beta 1 2 5 3 4 6 7 9 7 10
5368
overlap 1.000 1.000 0.826 0.742 0.887 1.000 0.696 0.869 0.711 0.987
5371
alpha 11 12 13 14 15 16 17 18 19
5372
beta 11 12 13 15 16 14 17 18 19
5373
overlap 0.829 0.830 1.000 0.836 0.781 0.897 0.921 0.943 1.000
5375
--------------------------
5376
Expectation value of S2:
5377
--------------------------
5378
<S2> = 3.7501 (Exact = 3.7500)
5381
Task times cpu: 8.7s wall: 8.8s
5393
int_init: cando_txs set to always be F
5394
Caching 1-el integrals
5398
SCF calculation type: DFT
5399
Wavefunction type: spin polarized.
5401
No. of electrons : 15
5405
Spin multiplicity: 4
5406
Use of symmetry is: off; symmetry adaption is: off
5407
Maximum number of iterations: 30
5408
AO basis - number of functions: 19
5410
Convergence on energy requested: 1.00D-06
5411
Convergence on density requested: 1.00D-05
5412
Convergence on gradient requested: 5.00D-04
5416
M06 Exchange Functional 1.000
5420
Grid used for XC integration: medium
5421
Radial quadrature: Mura-Knowles
5422
Angular quadrature: Lebedev.
5423
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
5424
--- ---------- --------- --------- ---------
5427
Number of quadrature shells: 88
5428
Spatial weights used: Erf1
5430
Convergence Information
5431
-----------------------
5432
Convergence aids based upon iterative change in
5433
total energy or number of iterations.
5434
Levelshifting, if invoked, occurs when the
5435
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
5436
DIIS, if invoked, will attempt to extrapolate
5437
using up to (NFOCK): 10 stored Fock matrices.
5439
Damping( 0%) Levelshifting(0.5) DIIS
5440
--------------- ------------------- ---------------
5441
dE on: start ASAP start
5442
dE off: 2 iters 30 iters 30 iters
5445
Screening Tolerance Information
5446
-------------------------------
5447
Density screening/tol_rho: 1.00D-10
5448
AO Gaussian exp screening on grid/accAOfunc: 14
5449
CD Gaussian exp screening on grid/accCDfunc: 20
5450
XC Gaussian exp screening on grid/accXCfunc: 20
5451
Schwarz screening/accCoul: 1.00D-08
5454
Superposition of Atomic Density Guess
5455
-------------------------------------
5457
Sum of atomic energies: -340.59105084
5459
Non-variational initial energy
5460
------------------------------
5462
Total energy = -340.302856
5463
1-e energy = -471.084403
5464
2-e energy = 130.781547
5468
Time after variat. SCF: 60.3
5469
Time prior to 1st pass: 60.3
5471
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
5472
Record size in doubles = 12289 No. of grid_pts per rec = 3070
5473
Max. records in memory = 20 Max. recs in file = 56144
5476
Memory utilization after 1st SCF pass:
5477
Heap Space remaining (MW): 12.86 12860840
5478
Stack Space remaining (MW): 13.11 13106944
5480
convergence iter energy DeltaE RMS-Dens Diis-err time
5481
---------------- ----- ----------------- --------- --------- --------- ------
5482
d= 0,ls=0.0,diis 1 -334.4165904714 -3.34D+02 2.08D-02 2.70D-01 61.6
5485
d= 0,ls=0.0,diis 2 -334.4440381591 -2.74D-02 6.85D-03 7.69D-03 62.8
5487
d= 0,ls=0.0,diis 3 -334.4454088340 -1.37D-03 4.19D-03 6.52D-04 64.1
5489
d= 0,ls=0.0,diis 4 -334.4455485147 -1.40D-04 1.84D-03 3.91D-04 65.3
5491
d= 0,ls=0.0,diis 5 -334.4457638729 -2.15D-04 2.40D-05 3.05D-08 66.6
5493
d= 0,ls=0.0,diis 6 -334.4457638921 -1.92D-08 4.56D-06 2.11D-09 67.8
5497
Total DFT energy = -334.445763892116
5498
One electron energy = -469.134966803262
5499
Coulomb energy = 150.846411337116
5500
Exchange-Corr. energy = -16.157208425970
5501
Nuclear repulsion energy = 0.000000000000
5503
Numeric. integr. density = 14.999999981834
5505
Total iterative time = 7.6s
5509
DFT Final Alpha Molecular Orbital Analysis
5510
------------------------------------------
5512
Vector 1 Occ=1.000000D+00 E=-7.493415D+01
5513
MO Center= -1.7D-18, -4.2D-19, 1.4D-18, r^2= 4.1D-03
5514
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5515
----- ------------ --------------- ----- ------------ ---------------
5518
Vector 2 Occ=1.000000D+00 E=-6.013947D+00
5519
MO Center= 2.0D-16, 2.1D-16, 1.4D-16, r^2= 9.4D-02
5520
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5521
----- ------------ --------------- ----- ------------ ---------------
5522
2 1.027858 1 P s 1 0.296222 1 P s
5524
Vector 3 Occ=1.000000D+00 E=-4.221152D+00
5525
MO Center= 3.5D-17, 7.1D-18, -7.5D-17, r^2= 8.7D-02
5526
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5527
----- ------------ --------------- ----- ------------ ---------------
5528
7 0.955093 1 P pz 5 -0.246286 1 P px
5530
Vector 4 Occ=1.000000D+00 E=-4.221152D+00
5531
MO Center= -1.2D-16, 3.4D-18, -1.0D-17, r^2= 8.7D-02
5532
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5533
----- ------------ --------------- ----- ------------ ---------------
5534
5 0.909150 1 P px 6 -0.316607 1 P py
5537
Vector 5 Occ=1.000000D+00 E=-4.221152D+00
5538
MO Center= -7.9D-17, -2.6D-16, -8.0D-19, r^2= 8.7D-02
5539
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5540
----- ------------ --------------- ----- ------------ ---------------
5541
6 0.934141 1 P py 5 0.296162 1 P px
5543
Vector 6 Occ=1.000000D+00 E=-4.372682D-01
5544
MO Center= -1.8D-15, -1.8D-15, -1.6D-15, r^2= 1.3D+00
5545
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5546
----- ------------ --------------- ----- ------------ ---------------
5547
3 0.531597 1 P s 4 -0.508204 1 P s
5550
Vector 7 Occ=1.000000D+00 E=-1.394196D-01
5551
MO Center= -7.5D-16, -4.8D-16, 4.2D-16, r^2= 2.1D+00
5552
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5553
----- ------------ --------------- ----- ------------ ---------------
5554
10 0.653492 1 P pz 13 -0.436991 1 P pz
5557
Vector 8 Occ=1.000000D+00 E=-1.394196D-01
5558
MO Center= 3.5D-16, -7.9D-16, -1.9D-16, r^2= 2.1D+00
5559
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5560
----- ------------ --------------- ----- ------------ ---------------
5561
8 0.603412 1 P px 11 -0.403503 1 P px
5562
9 -0.309406 1 P py 5 -0.233941 1 P px
5565
Vector 9 Occ=1.000000D+00 E=-1.394196D-01
5566
MO Center= 6.5D-16, 1.8D-15, 2.5D-16, r^2= 2.1D+00
5567
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5568
----- ------------ --------------- ----- ------------ ---------------
5569
9 0.592853 1 P py 12 -0.396442 1 P py
5570
8 0.283371 1 P px 6 -0.229847 1 P py
5571
11 -0.189491 1 P px 10 0.181070 1 P pz
5573
Vector 10 Occ=0.000000D+00 E= 2.684065D-01
5574
MO Center= -1.0D-14, 3.0D-16, -2.1D-14, r^2= 4.2D+00
5575
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5576
----- ------------ --------------- ----- ------------ ---------------
5577
13 1.081257 1 P pz 10 1.047575 1 P pz
5578
11 0.537999 1 P px 8 0.521240 1 P px
5581
Vector 11 Occ=0.000000D+00 E= 2.684065D-01
5582
MO Center= -4.4D-15, -2.3D-14, 9.0D-16, r^2= 4.2D+00
5583
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5584
----- ------------ --------------- ----- ------------ ---------------
5585
12 1.188908 1 P py 9 1.151873 1 P py
5586
6 -0.303014 1 P py 11 0.204925 1 P px
5589
Vector 12 Occ=0.000000D+00 E= 2.684065D-01
5590
MO Center= 2.2D-15, -1.1D-15, -1.5D-15, r^2= 4.2D+00
5591
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5592
----- ------------ --------------- ----- ------------ ---------------
5593
11 1.062197 1 P px 8 1.029109 1 P px
5594
13 -0.535146 1 P pz 10 -0.518476 1 P pz
5595
5 -0.270719 1 P px 12 -0.212262 1 P py
5598
Vector 13 Occ=0.000000D+00 E= 3.055230D-01
5599
MO Center= 1.1D-14, 2.2D-14, 2.0D-14, r^2= 2.9D+00
5600
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5601
----- ------------ --------------- ----- ------------ ---------------
5602
4 1.822059 1 P s 3 1.500409 1 P s
5604
Vector 14 Occ=0.000000D+00 E= 6.731361D-01
5605
MO Center= 2.9D-16, 1.3D-15, 5.6D-16, r^2= 8.9D-01
5606
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5607
----- ------------ --------------- ----- ------------ ---------------
5608
18 1.695575 1 P dyz 16 0.343874 1 P dxz
5610
Vector 15 Occ=0.000000D+00 E= 6.731361D-01
5611
MO Center= 6.8D-16, 6.4D-16, 9.1D-16, r^2= 8.9D-01
5612
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5613
----- ------------ --------------- ----- ------------ ---------------
5614
16 1.372127 1 P dxz 15 1.010328 1 P dxy
5615
18 -0.306696 1 P dyz
5617
Vector 16 Occ=0.000000D+00 E= 6.731361D-01
5618
MO Center= 1.3D-15, 2.9D-16, -9.7D-17, r^2= 8.9D-01
5619
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5620
----- ------------ --------------- ----- ------------ ---------------
5621
15 1.404271 1 P dxy 16 -0.998776 1 P dxz
5624
Vector 17 Occ=0.000000D+00 E= 6.731361D-01
5625
MO Center= 1.2D-15, 8.4D-17, 8.2D-16, r^2= 8.9D-01
5626
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5627
----- ------------ --------------- ----- ------------ ---------------
5628
14 0.953460 1 P dxx 19 -0.735849 1 P dzz
5629
17 -0.217611 1 P dyy
5631
Vector 18 Occ=0.000000D+00 E= 6.731361D-01
5632
MO Center= 1.8D-16, 1.2D-15, 4.2D-16, r^2= 8.9D-01
5633
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5634
----- ------------ --------------- ----- ------------ ---------------
5635
17 0.974900 1 P dyy 19 -0.676232 1 P dzz
5636
14 -0.298668 1 P dxx
5638
Vector 19 Occ=0.000000D+00 E= 3.311693D+00
5639
MO Center= 7.7D-17, 6.6D-18, 2.2D-17, r^2= 7.4D-01
5640
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5641
----- ------------ --------------- ----- ------------ ---------------
5642
3 5.896480 1 P s 14 2.589420 1 P dxx
5643
17 2.589420 1 P dyy 19 2.589420 1 P dzz
5644
2 0.648183 1 P s 1 0.210607 1 P s
5647
DFT Final Beta Molecular Orbital Analysis
5648
-----------------------------------------
5650
Vector 1 Occ=1.000000D+00 E=-7.492926D+01
5651
MO Center= 2.4D-18, -9.9D-19, -2.5D-18, r^2= 4.1D-03
5652
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5653
----- ------------ --------------- ----- ------------ ---------------
5656
Vector 2 Occ=1.000000D+00 E=-6.000876D+00
5657
MO Center= 2.2D-16, 2.0D-16, 2.9D-16, r^2= 9.4D-02
5658
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5659
----- ------------ --------------- ----- ------------ ---------------
5660
2 1.028819 1 P s 1 0.296541 1 P s
5662
Vector 3 Occ=1.000000D+00 E=-4.208050D+00
5663
MO Center= 1.3D-16, -7.8D-17, -1.3D-16, r^2= 8.6D-02
5664
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5665
----- ------------ --------------- ----- ------------ ---------------
5666
7 -0.622037 1 P pz 5 0.577923 1 P px
5669
Vector 4 Occ=1.000000D+00 E=-4.208050D+00
5670
MO Center= -2.0D-16, 6.5D-17, -2.7D-16, r^2= 8.6D-02
5671
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5672
----- ------------ --------------- ----- ------------ ---------------
5673
7 0.731272 1 P pz 5 0.644217 1 P px
5676
Vector 5 Occ=1.000000D+00 E=-4.208050D+00
5677
MO Center= -1.2D-16, -1.6D-16, 6.8D-17, r^2= 8.6D-02
5678
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5679
----- ------------ --------------- ----- ------------ ---------------
5680
6 0.833213 1 P py 5 0.476911 1 P px
5683
Vector 6 Occ=1.000000D+00 E=-3.430105D-01
5684
MO Center= 3.5D-15, 3.7D-15, 3.3D-15, r^2= 1.2D+00
5685
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5686
----- ------------ --------------- ----- ------------ ---------------
5687
3 0.608013 1 P s 4 -0.491505 1 P s
5690
Vector 7 Occ=0.000000D+00 E=-5.044189D-02
5691
MO Center= -1.8D-15, -1.5D-15, -5.4D-15, r^2= 2.3D+00
5692
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5693
----- ------------ --------------- ----- ------------ ---------------
5694
10 0.551992 1 P pz 13 -0.453608 1 P pz
5695
7 -0.218810 1 P pz 8 0.217108 1 P px
5696
9 0.195737 1 P py 11 -0.178412 1 P px
5699
Vector 8 Occ=0.000000D+00 E=-5.044189D-02
5700
MO Center= -2.1D-15, -2.8D-16, 2.0D-15, r^2= 2.3D+00
5701
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5702
----- ------------ --------------- ----- ------------ ---------------
5703
8 0.538737 1 P px 11 -0.442715 1 P px
5704
10 -0.270107 1 P pz 13 0.221965 1 P pz
5705
5 -0.213556 1 P px 9 0.164163 1 P py
5707
Vector 9 Occ=0.000000D+00 E=-5.044189D-02
5708
MO Center= 1.2D-15, -9.9D-16, 8.4D-16, r^2= 2.3D+00
5709
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5710
----- ------------ --------------- ----- ------------ ---------------
5711
9 0.569985 1 P py 12 -0.468394 1 P py
5712
8 -0.229719 1 P px 6 -0.225942 1 P py
5715
Vector 10 Occ=0.000000D+00 E= 3.012513D-01
5716
MO Center= 2.9D-16, 9.2D-17, 3.1D-15, r^2= 4.0D+00
5717
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5718
----- ------------ --------------- ----- ------------ ---------------
5719
10 1.186442 1 P pz 13 1.169569 1 P pz
5722
Vector 11 Occ=0.000000D+00 E= 3.012513D-01
5723
MO Center= 5.4D-15, 6.1D-16, 9.1D-16, r^2= 4.0D+00
5724
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5725
----- ------------ --------------- ----- ------------ ---------------
5726
8 1.193474 1 P px 11 1.176501 1 P px
5729
Vector 12 Occ=0.000000D+00 E= 3.012513D-01
5730
MO Center= 2.2D-16, 5.4D-15, 1.1D-15, r^2= 4.0D+00
5731
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5732
----- ------------ --------------- ----- ------------ ---------------
5733
9 1.192291 1 P py 12 1.175334 1 P py
5736
Vector 13 Occ=0.000000D+00 E= 3.787443D-01
5737
MO Center= -3.1D-15, -3.3D-15, -2.6D-15, r^2= 2.9D+00
5738
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5739
----- ------------ --------------- ----- ------------ ---------------
5740
4 1.826570 1 P s 3 1.547514 1 P s
5742
Vector 14 Occ=0.000000D+00 E= 7.711103D-01
5743
MO Center= -3.6D-16, -1.2D-15, -3.1D-17, r^2= 8.9D-01
5744
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5745
----- ------------ --------------- ----- ------------ ---------------
5746
15 1.680877 1 P dxy 18 -0.363927 1 P dyz
5749
Vector 15 Occ=0.000000D+00 E= 7.711103D-01
5750
MO Center= -5.6D-16, -9.6D-16, -1.4D-15, r^2= 8.9D-01
5751
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5752
----- ------------ --------------- ----- ------------ ---------------
5753
18 1.557870 1 P dyz 16 0.705056 1 P dxz
5756
Vector 16 Occ=0.000000D+00 E= 7.711103D-01
5757
MO Center= -9.6D-16, 4.5D-16, -6.0D-16, r^2= 8.9D-01
5758
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5759
----- ------------ --------------- ----- ------------ ---------------
5760
16 1.570847 1 P dxz 18 -0.656035 1 P dyz
5761
15 -0.315923 1 P dxy
5763
Vector 17 Occ=0.000000D+00 E= 7.711103D-01
5764
MO Center= -8.6D-16, -7.4D-16, -4.1D-16, r^2= 8.9D-01
5765
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5766
----- ------------ --------------- ----- ------------ ---------------
5767
14 0.999037 1 P dxx 19 -0.523723 1 P dzz
5768
17 -0.475314 1 P dyy
5770
Vector 18 Occ=0.000000D+00 E= 7.711103D-01
5771
MO Center= 1.1D-17, -4.1D-16, -1.2D-15, r^2= 8.9D-01
5772
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5773
----- ------------ --------------- ----- ------------ ---------------
5774
17 0.876954 1 P dyy 19 -0.849684 1 P dzz
5776
Vector 19 Occ=0.000000D+00 E= 3.403691D+00
5777
MO Center= 1.1D-16, 1.2D-16, 6.1D-17, r^2= 7.5D-01
5778
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5779
----- ------------ --------------- ----- ------------ ---------------
5780
3 5.876956 1 P s 14 2.590746 1 P dxx
5781
17 2.590746 1 P dyy 19 2.590746 1 P dzz
5782
2 0.642825 1 P s 1 0.208670 1 P s
5785
alpha - beta orbital overlaps
5786
-----------------------------
5789
alpha 1 2 3 4 5 6 7 8 9 10
5790
beta 1 2 3 4 5 6 7 9 7 10
5791
overlap 1.000 1.000 0.731 0.818 0.914 1.000 0.714 0.757 0.651 0.838
5794
alpha 11 12 13 14 15 16 17 18 19
5795
beta 12 11 13 15 14 16 17 18 19
5796
overlap 0.960 0.815 1.000 0.965 0.690 0.708 0.961 0.959 1.000
5798
--------------------------
5799
Expectation value of S2:
5800
--------------------------
5801
<S2> = 3.7502 (Exact = 3.7500)
5804
Task times cpu: 7.7s wall: 7.7s
5816
int_init: cando_txs set to always be F
5817
Caching 1-el integrals
5821
SCF calculation type: DFT
5822
Wavefunction type: spin polarized.
5824
No. of electrons : 15
5828
Spin multiplicity: 4
5829
Use of symmetry is: off; symmetry adaption is: off
5830
Maximum number of iterations: 30
5831
AO basis - number of functions: 19
5833
Convergence on energy requested: 1.00D-06
5834
Convergence on density requested: 1.00D-05
5835
Convergence on gradient requested: 5.00D-04
5839
M06-L Exchange Functional 1.000
5843
Grid used for XC integration: medium
5844
Radial quadrature: Mura-Knowles
5845
Angular quadrature: Lebedev.
5846
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
5847
--- ---------- --------- --------- ---------
5850
Number of quadrature shells: 88
5851
Spatial weights used: Erf1
5853
Convergence Information
5854
-----------------------
5855
Convergence aids based upon iterative change in
5856
total energy or number of iterations.
5857
Levelshifting, if invoked, occurs when the
5858
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
5859
DIIS, if invoked, will attempt to extrapolate
5860
using up to (NFOCK): 10 stored Fock matrices.
5862
Damping( 0%) Levelshifting(0.5) DIIS
5863
--------------- ------------------- ---------------
5864
dE on: start ASAP start
5865
dE off: 2 iters 30 iters 30 iters
5868
Screening Tolerance Information
5869
-------------------------------
5870
Density screening/tol_rho: 1.00D-10
5871
AO Gaussian exp screening on grid/accAOfunc: 14
5872
CD Gaussian exp screening on grid/accCDfunc: 20
5873
XC Gaussian exp screening on grid/accXCfunc: 20
5874
Schwarz screening/accCoul: 1.00D-08
5877
Superposition of Atomic Density Guess
5878
-------------------------------------
5880
Sum of atomic energies: -340.59105084
5882
Non-variational initial energy
5883
------------------------------
5885
Total energy = -340.302856
5886
1-e energy = -471.084403
5887
2-e energy = 130.781547
5891
Time after variat. SCF: 67.9
5892
Time prior to 1st pass: 67.9
5894
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
5895
Record size in doubles = 12289 No. of grid_pts per rec = 3070
5896
Max. records in memory = 20 Max. recs in file = 56144
5899
Memory utilization after 1st SCF pass:
5900
Heap Space remaining (MW): 12.86 12860840
5901
Stack Space remaining (MW): 13.11 13106944
5903
convergence iter energy DeltaE RMS-Dens Diis-err time
5904
---------------- ----- ----------------- --------- --------- --------- ------
5905
d= 0,ls=0.0,diis 1 -340.5144312010 -3.41D+02 2.08D-02 3.16D-02 69.2
5908
d= 0,ls=0.0,diis 2 -340.5274545441 -1.30D-02 5.64D-03 1.92D-03 70.5
5910
d= 0,ls=0.0,diis 3 -340.5290004133 -1.55D-03 1.85D-03 1.76D-04 71.8
5912
d= 0,ls=0.0,diis 4 -340.5290835165 -8.31D-05 4.29D-04 2.18D-05 73.1
5914
d= 0,ls=0.0,diis 5 -340.5290984888 -1.50D-05 9.58D-05 2.26D-07 74.4
5916
d= 0,ls=0.0,diis 6 -340.5290992296 -7.41D-07 1.68D-06 6.01D-10 75.7
5920
Total DFT energy = -340.529099229595
5921
One electron energy = -471.299066912731
5922
Coulomb energy = 153.209673069968
5923
Exchange-Corr. energy = -22.439705386832
5924
Nuclear repulsion energy = 0.000000000000
5926
Numeric. integr. density = 14.999999988896
5928
Total iterative time = 7.7s
5932
DFT Final Alpha Molecular Orbital Analysis
5933
------------------------------------------
5935
Vector 1 Occ=1.000000D+00 E=-7.678618D+01
5936
MO Center= 3.8D-18, 4.4D-18, 4.7D-18, r^2= 4.1D-03
5937
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5938
----- ------------ --------------- ----- ------------ ---------------
5941
Vector 2 Occ=1.000000D+00 E=-6.515672D+00
5942
MO Center= 3.3D-16, 4.2D-16, 3.1D-16, r^2= 9.0D-02
5943
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5944
----- ------------ --------------- ----- ------------ ---------------
5945
2 1.048418 1 P s 1 0.300570 1 P s
5947
Vector 3 Occ=1.000000D+00 E=-4.629614D+00
5948
MO Center= -6.1D-17, 3.5D-17, -9.4D-17, r^2= 8.3D-02
5949
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5950
----- ------------ --------------- ----- ------------ ---------------
5951
7 0.829448 1 P pz 6 -0.510812 1 P py
5954
Vector 4 Occ=1.000000D+00 E=-4.629614D+00
5955
MO Center= -2.1D-16, -5.2D-16, -2.6D-16, r^2= 8.3D-02
5956
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5957
----- ------------ --------------- ----- ------------ ---------------
5958
6 0.819273 1 P py 7 0.407993 1 P pz
5961
Vector 5 Occ=1.000000D+00 E=-4.629614D+00
5962
MO Center= -3.7D-17, 5.9D-19, 1.9D-17, r^2= 8.3D-02
5963
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5964
----- ------------ --------------- ----- ------------ ---------------
5965
5 0.892066 1 P px 7 -0.369263 1 P pz
5968
Vector 6 Occ=1.000000D+00 E=-5.627503D-01
5969
MO Center= 2.4D-15, 2.8D-15, 3.2D-15, r^2= 1.2D+00
5970
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5971
----- ------------ --------------- ----- ------------ ---------------
5972
3 0.561690 1 P s 4 -0.462324 1 P s
5975
Vector 7 Occ=1.000000D+00 E=-2.260732D-01
5976
MO Center= -5.2D-16, 4.2D-16, -2.7D-16, r^2= 1.8D+00
5977
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5978
----- ------------ --------------- ----- ------------ ---------------
5979
8 0.509623 1 P px 10 0.456437 1 P pz
5980
9 -0.359887 1 P py 11 -0.236045 1 P px
5981
13 -0.211411 1 P pz 5 -0.180061 1 P px
5982
12 0.166691 1 P py 7 -0.161270 1 P pz
5984
Vector 8 Occ=1.000000D+00 E=-2.260732D-01
5985
MO Center= 2.6D-16, -1.9D-17, -3.0D-16, r^2= 1.8D+00
5986
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5987
----- ------------ --------------- ----- ------------ ---------------
5988
10 0.587454 1 P pz 8 -0.501220 1 P px
5989
13 -0.272094 1 P pz 11 0.232153 1 P px
5990
7 -0.207561 1 P pz 5 0.177092 1 P px
5992
Vector 9 Occ=1.000000D+00 E=-2.260732D-01
5993
MO Center= -3.2D-16, -8.7D-16, -1.5D-16, r^2= 1.8D+00
5994
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5995
----- ------------ --------------- ----- ------------ ---------------
5996
9 0.683231 1 P py 12 -0.316456 1 P py
5997
8 0.294334 1 P px 6 -0.241401 1 P py
6000
Vector 10 Occ=0.000000D+00 E= 2.489905D-01
6001
MO Center= 2.0D-14, 3.3D-15, -4.1D-15, r^2= 4.5D+00
6002
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6003
----- ------------ --------------- ----- ------------ ---------------
6004
11 1.204467 1 P px 8 1.080434 1 P px
6005
5 -0.264387 1 P px 13 -0.213776 1 P pz
6006
12 0.207283 1 P py 10 -0.191762 1 P pz
6009
Vector 11 Occ=0.000000D+00 E= 2.489905D-01
6010
MO Center= 4.2D-15, 6.4D-16, 2.7D-14, r^2= 4.5D+00
6011
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6012
----- ------------ --------------- ----- ------------ ---------------
6013
13 1.222122 1 P pz 10 1.096271 1 P pz
6014
7 -0.268262 1 P pz 11 0.208742 1 P px
6017
Vector 12 Occ=0.000000D+00 E= 2.489905D-01
6018
MO Center= -3.1D-15, 1.5D-14, -3.8D-16, r^2= 4.5D+00
6019
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6020
----- ------------ --------------- ----- ------------ ---------------
6021
12 1.222370 1 P py 9 1.096493 1 P py
6022
6 -0.268317 1 P py 11 -0.212351 1 P px
6025
Vector 13 Occ=0.000000D+00 E= 2.907453D-01
6026
MO Center= -2.5D-14, -2.3D-14, -2.6D-14, r^2= 3.0D+00
6027
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6028
----- ------------ --------------- ----- ------------ ---------------
6029
4 1.834241 1 P s 3 1.500980 1 P s
6031
Vector 14 Occ=0.000000D+00 E= 6.517554D-01
6032
MO Center= 1.3D-16, 6.6D-16, 9.3D-17, r^2= 8.9D-01
6033
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6034
----- ------------ --------------- ----- ------------ ---------------
6035
18 1.696120 1 P dyz 16 0.318226 1 P dxz
6037
Vector 15 Occ=0.000000D+00 E= 6.517554D-01
6038
MO Center= 3.9D-16, 9.0D-17, -2.0D-17, r^2= 8.9D-01
6039
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6040
----- ------------ --------------- ----- ------------ ---------------
6041
15 1.246539 1 P dxy 16 -1.170872 1 P dxz
6044
Vector 16 Occ=0.000000D+00 E= 6.517554D-01
6045
MO Center= 4.2D-16, 3.1D-16, 4.6D-16, r^2= 8.9D-01
6046
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6047
----- ------------ --------------- ----- ------------ ---------------
6048
16 1.234302 1 P dxz 15 1.199975 1 P dxy
6049
18 -0.183527 1 P dyz
6051
Vector 17 Occ=0.000000D+00 E= 6.517554D-01
6052
MO Center= 1.3D-16, 7.0D-16, -1.4D-16, r^2= 8.9D-01
6053
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6054
----- ------------ --------------- ----- ------------ ---------------
6055
17 0.982568 1 P dyy 19 -0.638571 1 P dzz
6056
14 -0.343996 1 P dxx
6058
Vector 18 Occ=0.000000D+00 E= 6.517554D-01
6059
MO Center= 5.0D-16, -1.1D-17, 2.5D-16, r^2= 8.9D-01
6060
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6061
----- ------------ --------------- ----- ------------ ---------------
6062
14 0.938696 1 P dxx 19 -0.766479 1 P dzz
6063
17 -0.172217 1 P dyy
6065
Vector 19 Occ=0.000000D+00 E= 3.389361D+00
6066
MO Center= 2.6D-17, -6.2D-17, 1.1D-17, r^2= 7.5D-01
6067
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6068
----- ------------ --------------- ----- ------------ ---------------
6069
3 5.893358 1 P s 14 2.589497 1 P dxx
6070
17 2.589497 1 P dyy 19 2.589497 1 P dzz
6071
2 0.626456 1 P s 1 0.202574 1 P s
6074
DFT Final Beta Molecular Orbital Analysis
6075
-----------------------------------------
6077
Vector 1 Occ=1.000000D+00 E=-7.677139D+01
6078
MO Center= 1.3D-18, -6.7D-19, 2.9D-22, r^2= 4.1D-03
6079
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6080
----- ------------ --------------- ----- ------------ ---------------
6083
Vector 2 Occ=1.000000D+00 E=-6.504102D+00
6084
MO Center= 3.6D-16, 2.1D-16, 4.3D-16, r^2= 8.9D-02
6085
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6086
----- ------------ --------------- ----- ------------ ---------------
6087
2 1.047717 1 P s 1 0.300217 1 P s
6089
Vector 3 Occ=1.000000D+00 E=-4.609967D+00
6090
MO Center= -2.3D-16, -1.3D-16, -4.8D-16, r^2= 8.3D-02
6091
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6092
----- ------------ --------------- ----- ------------ ---------------
6093
7 0.836197 1 P pz 5 0.474194 1 P px
6096
Vector 4 Occ=1.000000D+00 E=-4.609967D+00
6097
MO Center= -5.4D-17, -3.4D-17, 9.6D-17, r^2= 8.3D-02
6098
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6099
----- ------------ --------------- ----- ------------ ---------------
6100
5 0.728738 1 P px 7 -0.541456 1 P pz
6103
Vector 5 Occ=1.000000D+00 E=-4.609967D+00
6104
MO Center= 3.5D-17, -7.5D-18, 3.4D-18, r^2= 8.3D-02
6105
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6106
----- ------------ --------------- ----- ------------ ---------------
6107
6 0.869426 1 P py 5 -0.486310 1 P px
6109
Vector 6 Occ=1.000000D+00 E=-3.827276D-01
6110
MO Center= 1.5D-14, 1.5D-14, 1.5D-14, r^2= 1.2D+00
6111
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6112
----- ------------ --------------- ----- ------------ ---------------
6113
3 0.646025 1 P s 4 -0.474054 1 P s
6116
Vector 7 Occ=0.000000D+00 E=-7.351213D-02
6117
MO Center= -1.6D-14, -8.8D-15, 3.0D-15, r^2= 2.2D+00
6118
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6119
----- ------------ --------------- ----- ------------ ---------------
6120
8 0.545848 1 P px 11 -0.423623 1 P px
6121
9 0.335236 1 P py 12 -0.260171 1 P py
6124
Vector 8 Occ=0.000000D+00 E=-7.351213D-02
6125
MO Center= 7.8D-15, -7.1D-15, -7.1D-15, r^2= 2.2D+00
6126
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6127
----- ------------ --------------- ----- ------------ ---------------
6128
9 0.421300 1 P py 10 0.417319 1 P pz
6129
12 -0.326963 1 P py 13 -0.323874 1 P pz
6130
8 -0.243111 1 P px 11 0.188674 1 P px
6131
6 -0.156580 1 P py 7 -0.155100 1 P pz
6133
Vector 9 Occ=0.000000D+00 E=-7.351213D-02
6134
MO Center= -1.0D-15, 7.5D-15, -4.8D-15, r^2= 2.2D+00
6135
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6136
----- ------------ --------------- ----- ------------ ---------------
6137
10 0.485982 1 P pz 13 -0.377162 1 P pz
6138
9 -0.347671 1 P py 12 0.269821 1 P py
6139
8 0.231729 1 P px 7 -0.180619 1 P pz
6142
Vector 10 Occ=0.000000D+00 E= 2.709100D-01
6143
MO Center= 3.2D-14, 2.6D-16, 1.5D-15, r^2= 4.1D+00
6144
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6145
----- ------------ --------------- ----- ------------ ---------------
6146
8 1.192483 1 P px 11 1.190238 1 P px
6149
Vector 11 Occ=0.000000D+00 E= 2.709100D-01
6150
MO Center= 2.6D-15, 2.5D-14, -3.8D-15, r^2= 4.1D+00
6151
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6152
----- ------------ --------------- ----- ------------ ---------------
6153
9 1.165618 1 P py 12 1.163423 1 P py
6154
6 -0.293552 1 P py 10 -0.251769 1 P pz
6157
Vector 12 Occ=0.000000D+00 E= 2.709100D-01
6158
MO Center= 1.7D-15, 9.8D-15, 4.0D-14, r^2= 4.1D+00
6159
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6160
----- ------------ --------------- ----- ------------ ---------------
6161
10 1.167108 1 P pz 13 1.164911 1 P pz
6162
7 -0.293927 1 P pz 9 0.251779 1 P py
6165
Vector 13 Occ=0.000000D+00 E= 3.845172D-01
6166
MO Center= -3.0D-14, -2.8D-14, -3.1D-14, r^2= 3.0D+00
6167
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6168
----- ------------ --------------- ----- ------------ ---------------
6169
4 1.831209 1 P s 3 1.544024 1 P s
6171
Vector 14 Occ=0.000000D+00 E= 8.031071D-01
6172
MO Center= -4.7D-15, -3.0D-15, -5.1D-16, r^2= 8.9D-01
6173
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6174
----- ------------ --------------- ----- ------------ ---------------
6175
15 0.829444 1 P dxy 17 -0.760864 1 P dyy
6176
14 0.733128 1 P dxx 18 0.230563 1 P dyz
6179
Vector 15 Occ=0.000000D+00 E= 8.031071D-01
6180
MO Center= 3.0D-16, -4.4D-15, -2.4D-15, r^2= 8.9D-01
6181
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6182
----- ------------ --------------- ----- ------------ ---------------
6183
18 1.664960 1 P dyz 15 -0.451009 1 P dxy
6186
Vector 16 Occ=0.000000D+00 E= 8.031071D-01
6187
MO Center= -4.7D-15, 9.9D-16, -3.1D-15, r^2= 8.9D-01
6188
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6189
----- ------------ --------------- ----- ------------ ---------------
6190
16 1.580289 1 P dxz 15 -0.591017 1 P dxy
6191
18 -0.300053 1 P dyz
6193
Vector 17 Occ=0.000000D+00 E= 8.031071D-01
6194
MO Center= -3.6D-15, -5.4D-15, -1.9D-15, r^2= 8.9D-01
6195
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6196
----- ------------ --------------- ----- ------------ ---------------
6197
15 1.320695 1 P dxy 16 0.668925 1 P dxz
6198
17 0.459832 1 P dyy 14 -0.382983 1 P dxx
6201
Vector 18 Occ=0.000000D+00 E= 8.031071D-01
6202
MO Center= -1.0D-15, -6.6D-16, -5.2D-15, r^2= 8.9D-01
6203
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6204
----- ------------ --------------- ----- ------------ ---------------
6205
19 0.992896 1 P dzz 14 -0.558845 1 P dxx
6206
17 -0.434051 1 P dyy
6208
Vector 19 Occ=0.000000D+00 E= 3.382841D+00
6209
MO Center= -3.7D-17, -2.5D-17, 5.1D-17, r^2= 7.6D-01
6210
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6211
----- ------------ --------------- ----- ------------ ---------------
6212
3 5.873718 1 P s 14 2.590623 1 P dxx
6213
17 2.590623 1 P dyy 19 2.590623 1 P dzz
6214
2 0.622763 1 P s 1 0.201289 1 P s
6217
alpha - beta orbital overlaps
6218
-----------------------------
6221
alpha 1 2 3 4 5 6 7 8 9 10
6222
beta 1 2 3 3 4 6 9 8 7 10
6223
overlap 1.000 1.000 0.663 0.747 0.757 1.000 0.933 0.766 0.773 0.954
6226
alpha 11 12 13 14 15 16 17 18 19
6227
beta 12 11 13 15 16 17 14 18 19
6228
overlap 0.965 0.949 1.000 0.967 0.888 0.783 0.659 0.808 1.000
6230
--------------------------
6231
Expectation value of S2:
6232
--------------------------
6233
<S2> = 3.7503 (Exact = 3.7500)
6236
Task times cpu: 7.8s wall: 7.9s
6248
int_init: cando_txs set to always be F
6249
Caching 1-el integrals
6253
SCF calculation type: DFT
6254
Wavefunction type: spin polarized.
6256
No. of electrons : 15
6260
Spin multiplicity: 4
6261
Use of symmetry is: off; symmetry adaption is: off
6262
Maximum number of iterations: 30
6263
AO basis - number of functions: 19
6265
Convergence on energy requested: 1.00D-06
6266
Convergence on density requested: 1.00D-05
6267
Convergence on gradient requested: 5.00D-04
6271
Hartree-Fock (Exact) Exchange 0.540
6272
M06-2X Exchange Functional 1.000
6276
Grid used for XC integration: medium
6277
Radial quadrature: Mura-Knowles
6278
Angular quadrature: Lebedev.
6279
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
6280
--- ---------- --------- --------- ---------
6283
Number of quadrature shells: 88
6284
Spatial weights used: Erf1
6286
Convergence Information
6287
-----------------------
6288
Convergence aids based upon iterative change in
6289
total energy or number of iterations.
6290
Levelshifting, if invoked, occurs when the
6291
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
6292
DIIS, if invoked, will attempt to extrapolate
6293
using up to (NFOCK): 10 stored Fock matrices.
6295
Damping( 0%) Levelshifting(0.5) DIIS
6296
--------------- ------------------- ---------------
6297
dE on: start ASAP start
6298
dE off: 2 iters 30 iters 30 iters
6301
Screening Tolerance Information
6302
-------------------------------
6303
Density screening/tol_rho: 1.00D-10
6304
AO Gaussian exp screening on grid/accAOfunc: 14
6305
CD Gaussian exp screening on grid/accCDfunc: 20
6306
XC Gaussian exp screening on grid/accXCfunc: 20
6307
Schwarz screening/accCoul: 1.00D-08
6310
Superposition of Atomic Density Guess
6311
-------------------------------------
6313
Sum of atomic energies: -340.59105084
6315
Non-variational initial energy
6316
------------------------------
6318
Total energy = -340.302856
6319
1-e energy = -471.084403
6320
2-e energy = 130.781547
6324
Time after variat. SCF: 75.8
6325
Time prior to 1st pass: 75.8
6327
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
6328
Record size in doubles = 12289 No. of grid_pts per rec = 3070
6329
Max. records in memory = 20 Max. recs in file = 56144
6332
Memory utilization after 1st SCF pass:
6333
Heap Space remaining (MW): 12.86 12860840
6334
Stack Space remaining (MW): 13.11 13106944
6336
convergence iter energy DeltaE RMS-Dens Diis-err time
6337
---------------- ----- ----------------- --------- --------- --------- ------
6338
d= 0,ls=0.0,diis 1 -340.5365535107 -3.41D+02 1.72D-02 2.70D-02 77.1
6341
d= 0,ls=0.0,diis 2 -340.5489025922 -1.23D-02 3.15D-03 7.63D-04 78.3
6343
d= 0,ls=0.0,diis 3 -340.5496509887 -7.48D-04 1.02D-03 6.01D-05 79.6
6345
d= 0,ls=0.0,diis 4 -340.5496930157 -4.20D-05 1.18D-04 2.01D-06 80.8
6347
d= 0,ls=0.0,diis 5 -340.5496963676 -3.35D-06 6.72D-05 1.34D-07 82.1
6349
d= 0,ls=0.0,diis 6 -340.5496967438 -3.76D-07 3.42D-06 5.94D-10 83.4
6353
Total DFT energy = -340.549696743797
6354
One electron energy = -471.167715128149
6355
Coulomb energy = 153.063494091627
6356
Exchange-Corr. energy = -22.445475707275
6357
Nuclear repulsion energy = 0.000000000000
6359
Numeric. integr. density = 14.999999988381
6361
Total iterative time = 7.6s
6365
DFT Final Alpha Molecular Orbital Analysis
6366
------------------------------------------
6368
Vector 1 Occ=1.000000D+00 E=-7.806124D+01
6369
MO Center= 1.8D-18, -3.3D-18, -2.4D-18, r^2= 4.1D-03
6370
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6371
----- ------------ --------------- ----- ------------ ---------------
6374
Vector 2 Occ=1.000000D+00 E=-6.854164D+00
6375
MO Center= -1.9D-16, -3.0D-16, -2.5D-16, r^2= 9.0D-02
6376
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6377
----- ------------ --------------- ----- ------------ ---------------
6378
2 1.044493 1 P s 1 0.298942 1 P s
6380
Vector 3 Occ=1.000000D+00 E=-4.975354D+00
6381
MO Center= 3.9D-17, -9.4D-17, 1.8D-16, r^2= 8.3D-02
6382
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6383
----- ------------ --------------- ----- ------------ ---------------
6384
7 0.958361 1 P pz 6 -0.221687 1 P py
6387
Vector 4 Occ=1.000000D+00 E=-4.975354D+00
6388
MO Center= 1.1D-16, -2.6D-17, -4.8D-17, r^2= 8.3D-02
6389
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6390
----- ------------ --------------- ----- ------------ ---------------
6391
5 0.974915 1 P px 7 -0.188770 1 P pz
6393
Vector 5 Occ=1.000000D+00 E=-4.975354D+00
6394
MO Center= 1.7D-17, 2.9D-16, 5.4D-17, r^2= 8.3D-02
6395
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6396
----- ------------ --------------- ----- ------------ ---------------
6397
6 0.967961 1 P py 7 0.201433 1 P pz
6399
Vector 6 Occ=1.000000D+00 E=-6.622469D-01
6400
MO Center= -1.1D-14, -1.1D-14, -1.1D-14, r^2= 1.2D+00
6401
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6402
----- ------------ --------------- ----- ------------ ---------------
6403
3 0.584772 1 P s 4 -0.460671 1 P s
6406
Vector 7 Occ=1.000000D+00 E=-2.971935D-01
6407
MO Center= -5.0D-15, -1.5D-15, 1.4D-15, r^2= 1.8D+00
6408
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6409
----- ------------ --------------- ----- ------------ ---------------
6410
10 0.618948 1 P pz 8 -0.431015 1 P px
6411
13 -0.295867 1 P pz 7 -0.215644 1 P pz
6412
11 0.206032 1 P px 5 0.150168 1 P px
6414
Vector 8 Occ=1.000000D+00 E=-2.971935D-01
6415
MO Center= 9.8D-15, -3.4D-15, 6.5D-15, r^2= 1.8D+00
6416
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6417
----- ------------ --------------- ----- ------------ ---------------
6418
8 0.621295 1 P px 10 0.444414 1 P pz
6419
11 -0.296989 1 P px 5 -0.216462 1 P px
6420
13 -0.212437 1 P pz 7 -0.154836 1 P pz
6422
Vector 9 Occ=1.000000D+00 E=-2.971935D-01
6423
MO Center= -5.0D-16, 9.0D-15, -3.5D-15, r^2= 1.8D+00
6424
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6425
----- ------------ --------------- ----- ------------ ---------------
6426
9 0.752241 1 P py 12 -0.359583 1 P py
6429
Vector 10 Occ=0.000000D+00 E= 2.713588D-01
6430
MO Center= -2.9D-15, 8.5D-15, -3.9D-14, r^2= 4.5D+00
6431
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6432
----- ------------ --------------- ----- ------------ ---------------
6433
13 1.200594 1 P pz 10 1.083870 1 P pz
6434
12 -0.297124 1 P py 9 -0.268237 1 P py
6437
Vector 11 Occ=0.000000D+00 E= 2.713588D-01
6438
MO Center= -5.8D-14, -1.4D-14, -1.1D-15, r^2= 4.5D+00
6439
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6440
----- ------------ --------------- ----- ------------ ---------------
6441
11 1.209046 1 P px 8 1.091500 1 P px
6442
12 0.267925 1 P py 5 -0.265062 1 P px
6445
Vector 12 Occ=0.000000D+00 E= 2.713588D-01
6446
MO Center= 8.5D-15, -4.3D-14, -1.2D-14, r^2= 4.5D+00
6447
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6448
----- ------------ --------------- ----- ------------ ---------------
6449
12 1.171973 1 P py 9 1.058032 1 P py
6450
13 0.303563 1 P pz 10 0.274050 1 P pz
6451
11 -0.260608 1 P px 6 -0.256934 1 P py
6454
Vector 13 Occ=0.000000D+00 E= 3.184819D-01
6455
MO Center= 4.9D-14, 4.4D-14, 4.8D-14, r^2= 3.0D+00
6456
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6457
----- ------------ --------------- ----- ------------ ---------------
6458
4 1.834691 1 P s 3 1.475861 1 P s
6460
Vector 14 Occ=0.000000D+00 E= 7.051883D-01
6461
MO Center= 9.0D-16, -1.1D-15, 1.5D-15, r^2= 8.9D-01
6462
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6463
----- ------------ --------------- ----- ------------ ---------------
6464
16 1.488657 1 P dxz 18 -0.605438 1 P dyz
6465
15 -0.361366 1 P dxy 17 0.303993 1 P dyy
6466
14 -0.200790 1 P dxx
6468
Vector 15 Occ=0.000000D+00 E= 7.051883D-01
6469
MO Center= 3.2D-15, 4.2D-15, 1.0D-15, r^2= 8.9D-01
6470
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6471
----- ------------ --------------- ----- ------------ ---------------
6472
15 1.679695 1 P dxy 16 0.378921 1 P dxz
6474
Vector 16 Occ=0.000000D+00 E= 7.051883D-01
6475
MO Center= 1.5D-15, 3.9D-15, 2.2D-15, r^2= 8.9D-01
6476
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6477
----- ------------ --------------- ----- ------------ ---------------
6478
18 1.591053 1 P dyz 16 0.640192 1 P dxz
6479
15 -0.205917 1 P dxy
6481
Vector 17 Occ=0.000000D+00 E= 7.051883D-01
6482
MO Center= 2.2D-15, 4.1D-15, 2.2D-15, r^2= 8.9D-01
6483
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6484
----- ------------ --------------- ----- ------------ ---------------
6485
17 0.938157 1 P dyy 14 -0.559142 1 P dxx
6486
16 -0.476594 1 P dxz 19 -0.379015 1 P dzz
6489
Vector 18 Occ=0.000000D+00 E= 7.051883D-01
6490
MO Center= 3.1D-15, 1.2D-16, 3.7D-15, r^2= 8.9D-01
6491
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6492
----- ------------ --------------- ----- ------------ ---------------
6493
19 0.918343 1 P dzz 14 -0.800054 1 P dxx
6495
Vector 19 Occ=0.000000D+00 E= 3.354170D+00
6496
MO Center= 2.0D-17, 6.6D-18, -1.5D-17, r^2= 7.4D-01
6497
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6498
----- ------------ --------------- ----- ------------ ---------------
6499
3 5.897890 1 P s 14 2.589189 1 P dxx
6500
17 2.589189 1 P dyy 19 2.589189 1 P dzz
6501
2 0.631936 1 P s 1 0.204229 1 P s
6504
DFT Final Beta Molecular Orbital Analysis
6505
-----------------------------------------
6507
Vector 1 Occ=1.000000D+00 E=-7.804056D+01
6508
MO Center= -2.6D-19, -6.7D-19, -9.8D-19, r^2= 4.1D-03
6509
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6510
----- ------------ --------------- ----- ------------ ---------------
6513
Vector 2 Occ=1.000000D+00 E=-6.840638D+00
6514
MO Center= -1.5D-16, -1.8D-16, -3.7D-17, r^2= 9.0D-02
6515
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6516
----- ------------ --------------- ----- ------------ ---------------
6517
2 1.044048 1 P s 1 0.298580 1 P s
6519
Vector 3 Occ=1.000000D+00 E=-4.947037D+00
6520
MO Center= 9.0D-17, 3.6D-17, 2.0D-17, r^2= 8.3D-02
6521
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6522
----- ------------ --------------- ----- ------------ ---------------
6523
7 0.797716 1 P pz 5 0.466195 1 P px
6526
Vector 4 Occ=1.000000D+00 E=-4.947037D+00
6527
MO Center= 1.9D-17, 1.7D-17, -5.3D-17, r^2= 8.3D-02
6528
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6529
----- ------------ --------------- ----- ------------ ---------------
6530
7 -0.594820 1 P pz 6 0.577216 1 P py
6533
Vector 5 Occ=1.000000D+00 E=-4.947037D+00
6534
MO Center= 5.0D-17, -4.0D-17, 1.2D-17, r^2= 8.3D-02
6535
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6536
----- ------------ --------------- ----- ------------ ---------------
6537
6 -0.721464 1 P py 5 0.685311 1 P px
6539
Vector 6 Occ=1.000000D+00 E=-4.821725D-01
6540
MO Center= 1.6D-14, 1.6D-14, 1.6D-14, r^2= 1.2D+00
6541
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6542
----- ------------ --------------- ----- ------------ ---------------
6543
3 0.595712 1 P s 4 -0.478621 1 P s
6546
Vector 7 Occ=0.000000D+00 E=-2.381370D-02
6547
MO Center= -5.6D-16, 1.8D-15, -1.9D-14, r^2= 2.5D+00
6548
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6549
----- ------------ --------------- ----- ------------ ---------------
6550
13 -0.587814 1 P pz 10 0.542607 1 P pz
6553
Vector 8 Occ=0.000000D+00 E=-2.381370D-02
6554
MO Center= -2.1D-14, -4.4D-15, 2.5D-15, r^2= 2.5D+00
6555
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6556
----- ------------ --------------- ----- ------------ ---------------
6557
11 -0.571148 1 P px 8 0.527224 1 P px
6560
Vector 9 Occ=0.000000D+00 E=-2.381370D-02
6561
MO Center= 4.6D-15, -1.4D-14, 1.6D-16, r^2= 2.5D+00
6562
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6563
----- ------------ --------------- ----- ------------ ---------------
6564
12 -0.571949 1 P py 9 0.527962 1 P py
6567
Vector 10 Occ=0.000000D+00 E= 3.362934D-01
6568
MO Center= 1.3D-15, -9.3D-16, 1.3D-14, r^2= 3.8D+00
6569
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6570
----- ------------ --------------- ----- ------------ ---------------
6571
10 1.227980 1 P pz 13 1.136767 1 P pz
6572
7 -0.313872 1 P pz 9 -0.172148 1 P py
6575
Vector 11 Occ=0.000000D+00 E= 3.362934D-01
6576
MO Center= 3.1D-15, -7.0D-16, 7.7D-16, r^2= 3.8D+00
6577
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6578
----- ------------ --------------- ----- ------------ ---------------
6579
8 1.036451 1 P px 11 0.959465 1 P px
6580
9 -0.669114 1 P py 12 -0.619413 1 P py
6581
5 -0.264917 1 P px 6 0.171026 1 P py
6583
Vector 12 Occ=0.000000D+00 E= 3.362934D-01
6584
MO Center= 1.2D-14, 1.7D-14, 2.6D-15, r^2= 3.8D+00
6585
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6586
----- ------------ --------------- ----- ------------ ---------------
6587
9 1.030749 1 P py 12 0.954186 1 P py
6588
8 0.680689 1 P px 11 0.630129 1 P px
6589
6 -0.263460 1 P py 5 -0.173984 1 P px
6591
Vector 13 Occ=0.000000D+00 E= 3.930991D-01
6592
MO Center= -9.9D-15, -9.1D-15, -1.0D-14, r^2= 3.0D+00
6593
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6594
----- ------------ --------------- ----- ------------ ---------------
6595
4 1.830042 1 P s 3 1.439085 1 P s
6596
14 -0.167479 1 P dxx 17 -0.167479 1 P dyy
6597
19 -0.167479 1 P dzz
6599
Vector 14 Occ=0.000000D+00 E= 8.496408D-01
6600
MO Center= -2.0D-15, 2.0D-16, -4.4D-16, r^2= 8.9D-01
6601
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6602
----- ------------ --------------- ----- ------------ ---------------
6603
16 1.335054 1 P dxz 15 -1.071970 1 P dxy
6606
Vector 15 Occ=0.000000D+00 E= 8.496408D-01
6607
MO Center= 4.5D-16, -9.5D-16, -1.0D-15, r^2= 8.9D-01
6608
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6609
----- ------------ --------------- ----- ------------ ---------------
6610
18 1.636022 1 P dyz 16 -0.502870 1 P dxz
6611
15 -0.249485 1 P dxy
6613
Vector 16 Occ=0.000000D+00 E= 8.496408D-01
6614
MO Center= -1.9D-15, -2.8D-15, -2.0D-15, r^2= 8.9D-01
6615
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6616
----- ------------ --------------- ----- ------------ ---------------
6617
15 1.279318 1 P dxy 16 0.964518 1 P dxz
6618
18 0.514225 1 P dyz 17 0.225861 1 P dyy
6619
14 -0.175344 1 P dxx
6621
Vector 17 Occ=0.000000D+00 E= 8.496408D-01
6622
MO Center= -6.5D-16, -2.3D-15, -1.0D-15, r^2= 8.9D-01
6623
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6624
----- ------------ --------------- ----- ------------ ---------------
6625
17 0.971600 1 P dyy 19 -0.488277 1 P dzz
6626
14 -0.483323 1 P dxx 15 -0.366556 1 P dxy
6627
16 -0.181261 1 P dxz
6629
Vector 18 Occ=0.000000D+00 E= 8.496408D-01
6630
MO Center= -1.9D-15, -1.6D-16, -1.7D-15, r^2= 8.9D-01
6631
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6632
----- ------------ --------------- ----- ------------ ---------------
6633
19 -0.871213 1 P dzz 14 0.855037 1 P dxx
6635
Vector 19 Occ=0.000000D+00 E= 3.371892D+00
6636
MO Center= -2.7D-17, -2.8D-17, -3.4D-17, r^2= 7.3D-01
6637
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6638
----- ------------ --------------- ----- ------------ ---------------
6639
3 5.905936 1 P s 14 2.588149 1 P dxx
6640
17 2.588149 1 P dyy 19 2.588149 1 P dzz
6641
2 0.632248 1 P s 1 0.204749 1 P s
6644
alpha - beta orbital overlaps
6645
-----------------------------
6648
alpha 1 2 3 4 5 6 7 8 9 10
6649
beta 1 2 3 5 5 6 7 8 9 10
6650
overlap 1.000 1.000 0.762 0.751 0.625 1.000 0.743 0.718 0.893 0.977
6653
alpha 11 12 13 14 15 16 17 18 19
6654
beta 12 11 13 14 16 15 17 18 19
6655
overlap 0.703 0.700 1.000 0.726 0.874 0.781 0.945 0.993 1.000
6657
--------------------------
6658
Expectation value of S2:
6659
--------------------------
6660
<S2> = 3.7501 (Exact = 3.7500)
6663
Task times cpu: 7.7s wall: 7.7s
6675
int_init: cando_txs set to always be F
6676
Caching 1-el integrals
6680
SCF calculation type: DFT
6681
Wavefunction type: spin polarized.
6683
No. of electrons : 15
6687
Spin multiplicity: 4
6688
Use of symmetry is: off; symmetry adaption is: off
6689
Maximum number of iterations: 30
6690
AO basis - number of functions: 19
6692
Convergence on energy requested: 1.00D-06
6693
Convergence on density requested: 1.00D-05
6694
Convergence on gradient requested: 5.00D-04
6698
M06-HF Exchange Functional 1.000
6702
Grid used for XC integration: medium
6703
Radial quadrature: Mura-Knowles
6704
Angular quadrature: Lebedev.
6705
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
6706
--- ---------- --------- --------- ---------
6709
Number of quadrature shells: 88
6710
Spatial weights used: Erf1
6712
Convergence Information
6713
-----------------------
6714
Convergence aids based upon iterative change in
6715
total energy or number of iterations.
6716
Levelshifting, if invoked, occurs when the
6717
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
6718
DIIS, if invoked, will attempt to extrapolate
6719
using up to (NFOCK): 10 stored Fock matrices.
6721
Damping( 0%) Levelshifting(0.5) DIIS
6722
--------------- ------------------- ---------------
6723
dE on: start ASAP start
6724
dE off: 2 iters 30 iters 30 iters
6727
Screening Tolerance Information
6728
-------------------------------
6729
Density screening/tol_rho: 1.00D-10
6730
AO Gaussian exp screening on grid/accAOfunc: 14
6731
CD Gaussian exp screening on grid/accCDfunc: 20
6732
XC Gaussian exp screening on grid/accXCfunc: 20
6733
Schwarz screening/accCoul: 1.00D-08
6736
Superposition of Atomic Density Guess
6737
-------------------------------------
6739
Sum of atomic energies: -340.59105084
6741
Non-variational initial energy
6742
------------------------------
6744
Total energy = -340.302856
6745
1-e energy = -471.084403
6746
2-e energy = 130.781547
6750
Time after variat. SCF: 83.5
6751
Time prior to 1st pass: 83.5
6753
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
6754
Record size in doubles = 12289 No. of grid_pts per rec = 3070
6755
Max. records in memory = 20 Max. recs in file = 56144
6758
Memory utilization after 1st SCF pass:
6759
Heap Space remaining (MW): 12.86 12860840
6760
Stack Space remaining (MW): 13.11 13106944
6762
convergence iter energy DeltaE RMS-Dens Diis-err time
6763
---------------- ----- ----------------- --------- --------- --------- ------
6764
d= 0,ls=0.0,diis 1 -318.0357849006 -3.18D+02 1.28D-01 2.47D+00 84.8
6767
d= 0,ls=0.0,diis 2 -318.0280001545 7.78D-03 1.11D-01 1.09D+00 86.1
6769
d= 0,ls=0.0,diis 3 -318.2524925505 -2.24D-01 1.12D-01 2.90D-01 87.4
6771
d= 0,ls=0.0,diis 4 -318.0546113136 1.98D-01 7.13D-02 5.70D-01 88.6
6773
d= 0,ls=0.0,diis 5 -318.4266268819 -3.72D-01 6.56D-03 3.96D-03 89.9
6776
d= 0,ls=0.0,diis 6 -318.4283553139 -1.73D-03 1.05D-03 1.40D-04 91.2
6778
d= 0,ls=0.0,diis 7 -318.4284019773 -4.67D-05 1.07D-03 2.58D-05 92.5
6780
d= 0,ls=0.0,diis 8 -318.4283876550 1.43D-05 6.55D-04 5.52D-05 93.8
6782
d= 0,ls=0.0,diis 9 -318.4284158505 -2.82D-05 1.09D-04 1.89D-06 95.1
6784
d= 0,ls=0.0,diis 10 -318.4284164841 -6.34D-07 1.72D-05 4.10D-08 96.3
6786
d= 0,ls=0.0,diis 11 -318.4284165046 -2.05D-08 4.12D-07 3.91D-11 97.6
6790
Total DFT energy = -318.428416504641
6791
One electron energy = -462.600272247952
6792
Coulomb energy = 144.114652734336
6793
Exchange-Corr. energy = 0.057203008975
6794
Nuclear repulsion energy = 0.000000000000
6796
Numeric. integr. density = 14.999999959071
6798
Total iterative time = 14.2s
6802
DFT Final Alpha Molecular Orbital Analysis
6803
------------------------------------------
6805
Vector 1 Occ=1.000000D+00 E=-7.068892D+01
6806
MO Center= 4.7D-19, 8.4D-19, 5.8D-18, r^2= 4.2D-03
6807
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6808
----- ------------ --------------- ----- ------------ ---------------
6811
Vector 2 Occ=1.000000D+00 E=-4.776588D+00
6812
MO Center= 6.2D-16, 5.9D-16, 3.1D-16, r^2= 1.1D-01
6813
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6814
----- ------------ --------------- ----- ------------ ---------------
6815
2 0.977284 1 P s 3 -0.415972 1 P s
6818
Vector 3 Occ=1.000000D+00 E=-3.232977D+00
6819
MO Center= 5.9D-17, 8.9D-17, -4.6D-18, r^2= 9.9D-02
6820
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6821
----- ------------ --------------- ----- ------------ ---------------
6822
7 0.927235 1 P pz 5 -0.240706 1 P px
6824
Vector 4 Occ=1.000000D+00 E=-3.232977D+00
6825
MO Center= -4.4D-16, -4.3D-16, -7.4D-17, r^2= 9.9D-02
6826
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6827
----- ------------ --------------- ----- ------------ ---------------
6828
6 0.661921 1 P py 5 0.653792 1 P px
6831
Vector 5 Occ=1.000000D+00 E=-3.232977D+00
6832
MO Center= 1.0D-17, 1.0D-16, 2.8D-18, r^2= 9.9D-02
6833
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6834
----- ------------ --------------- ----- ------------ ---------------
6835
6 -0.692507 1 P py 5 0.670415 1 P px
6837
Vector 6 Occ=1.000000D+00 E=-1.457169D-01
6838
MO Center= 1.6D-14, 1.6D-14, 1.6D-14, r^2= 1.3D+00
6839
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6840
----- ------------ --------------- ----- ------------ ---------------
6841
4 0.545633 1 P s 2 -0.384498 1 P s
6844
Vector 7 Occ=1.000000D+00 E= 6.023586D-02
6845
MO Center= -3.7D-15, 1.9D-15, 5.8D-15, r^2= 2.9D+00
6846
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6847
----- ------------ --------------- ----- ------------ ---------------
6848
11 0.578976 1 P px 8 -0.376383 1 P px
6849
13 -0.355725 1 P pz 10 0.231251 1 P pz
6852
Vector 8 Occ=1.000000D+00 E= 6.023586D-02
6853
MO Center= 2.6D-15, -1.6D-14, 1.3D-15, r^2= 2.9D+00
6854
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6855
----- ------------ --------------- ----- ------------ ---------------
6856
12 0.679138 1 P py 9 -0.441496 1 P py
6859
Vector 9 Occ=1.000000D+00 E= 6.023586D-02
6860
MO Center= -1.0D-14, 3.0D-15, -1.8D-14, r^2= 2.9D+00
6861
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6862
----- ------------ --------------- ----- ------------ ---------------
6863
13 0.578649 1 P pz 10 -0.376170 1 P pz
6864
11 0.356646 1 P px 8 -0.231850 1 P px
6867
Vector 10 Occ=0.000000D+00 E= 3.445142D-01
6868
MO Center= 2.1D-12, 1.8D-13, -8.3D-14, r^2= 3.4D+00
6869
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6870
----- ------------ --------------- ----- ------------ ---------------
6871
8 1.271107 1 P px 11 1.092170 1 P px
6874
Vector 11 Occ=0.000000D+00 E= 3.445142D-01
6875
MO Center= 4.5D-14, -3.0D-13, 3.8D-13, r^2= 3.4D+00
6876
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6877
----- ------------ --------------- ----- ------------ ---------------
6878
10 0.991834 1 P pz 13 0.852211 1 P pz
6879
9 -0.796583 1 P py 12 -0.684446 1 P py
6880
7 -0.305157 1 P pz 6 0.245084 1 P py
6882
Vector 12 Occ=0.000000D+00 E= 3.445142D-01
6883
MO Center= -1.1D-13, 2.1D-12, 1.7D-12, r^2= 3.4D+00
6884
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6885
----- ------------ --------------- ----- ------------ ---------------
6886
9 0.991928 1 P py 12 0.852292 1 P py
6887
10 0.802186 1 P pz 13 0.689260 1 P pz
6888
6 -0.305186 1 P py 7 -0.246808 1 P pz
6890
Vector 13 Occ=0.000000D+00 E= 3.464865D-01
6891
MO Center= -2.0D-12, -2.0D-12, -2.0D-12, r^2= 3.0D+00
6892
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6893
----- ------------ --------------- ----- ------------ ---------------
6894
4 1.808637 1 P s 3 1.142903 1 P s
6895
14 -0.303925 1 P dxx 17 -0.303925 1 P dyy
6896
19 -0.303925 1 P dzz
6898
Vector 14 Occ=0.000000D+00 E= 6.797994D-01
6899
MO Center= -2.0D-15, -7.7D-15, -5.7D-15, r^2= 8.9D-01
6900
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6901
----- ------------ --------------- ----- ------------ ---------------
6902
18 1.667478 1 P dyz 16 0.467117 1 P dxz
6904
Vector 15 Occ=0.000000D+00 E= 6.797994D-01
6905
MO Center= -3.9D-15, -2.3D-15, -6.2D-15, r^2= 8.9D-01
6906
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6907
----- ------------ --------------- ----- ------------ ---------------
6908
16 1.513011 1 P dxz 15 0.731437 1 P dxy
6909
18 -0.418910 1 P dyz
6911
Vector 16 Occ=0.000000D+00 E= 6.797994D-01
6912
MO Center= -6.7D-15, -2.4D-15, -3.3D-17, r^2= 8.9D-01
6913
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6914
----- ------------ --------------- ----- ------------ ---------------
6915
15 1.563174 1 P dxy 16 -0.698888 1 P dxz
6918
Vector 17 Occ=0.000000D+00 E= 6.797994D-01
6919
MO Center= -7.6D-15, -4.6D-15, -3.0D-16, r^2= 8.9D-01
6920
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6921
----- ------------ --------------- ----- ------------ ---------------
6922
14 0.950283 1 P dxx 17 -0.742756 1 P dyy
6923
19 -0.207526 1 P dzz
6925
Vector 18 Occ=0.000000D+00 E= 6.797994D-01
6926
MO Center= -4.1D-17, -3.4D-15, -7.5D-15, r^2= 8.9D-01
6927
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6928
----- ------------ --------------- ----- ------------ ---------------
6929
19 0.975022 1 P dzz 17 -0.664280 1 P dyy
6930
14 -0.310742 1 P dxx
6932
Vector 19 Occ=0.000000D+00 E= 3.361571D+00
6933
MO Center= -1.3D-16, -1.4D-16, -1.4D-16, r^2= 6.6D-01
6934
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6935
----- ------------ --------------- ----- ------------ ---------------
6936
3 5.977657 1 P s 14 2.570056 1 P dxx
6937
17 2.570056 1 P dyy 19 2.570056 1 P dzz
6938
2 0.713773 1 P s 1 0.238005 1 P s
6941
DFT Final Beta Molecular Orbital Analysis
6942
-----------------------------------------
6944
Vector 1 Occ=1.000000D+00 E=-7.068784D+01
6945
MO Center= -1.6D-19, -9.9D-19, -2.5D-18, r^2= 4.2D-03
6946
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6947
----- ------------ --------------- ----- ------------ ---------------
6950
Vector 2 Occ=1.000000D+00 E=-4.780365D+00
6951
MO Center= 3.7D-16, 3.4D-16, 4.7D-16, r^2= 1.1D-01
6952
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6953
----- ------------ --------------- ----- ------------ ---------------
6954
2 0.978062 1 P s 3 -0.406763 1 P s
6957
Vector 3 Occ=1.000000D+00 E=-3.238400D+00
6958
MO Center= -1.2D-16, 1.4D-16, 5.4D-17, r^2= 9.9D-02
6959
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6960
----- ------------ --------------- ----- ------------ ---------------
6961
5 0.853600 1 P px 6 -0.364245 1 P py
6964
Vector 4 Occ=1.000000D+00 E=-3.238400D+00
6965
MO Center= -1.6D-16, -4.1D-16, 6.9D-17, r^2= 9.9D-02
6966
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6967
----- ------------ --------------- ----- ------------ ---------------
6968
6 0.891215 1 P py 5 0.374572 1 P px
6970
Vector 5 Occ=1.000000D+00 E=-3.238400D+00
6971
MO Center= 2.6D-16, -2.7D-17, -3.4D-16, r^2= 9.9D-02
6972
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6973
----- ------------ --------------- ----- ------------ ---------------
6974
7 0.927892 1 P pz 5 -0.256817 1 P px
6976
Vector 6 Occ=1.000000D+00 E=-2.139140D-01
6977
MO Center= 2.2D-14, 2.2D-14, 2.2D-14, r^2= 1.4D+00
6978
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6979
----- ------------ --------------- ----- ------------ ---------------
6980
4 0.655786 1 P s 2 -0.375379 1 P s
6983
Vector 7 Occ=0.000000D+00 E= 5.922575D-03
6984
MO Center= -1.7D-14, -2.0D-14, -1.9D-14, r^2= 2.8D+00
6985
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6986
----- ------------ --------------- ----- ------------ ---------------
6987
12 0.416968 1 P py 13 0.386843 1 P pz
6988
11 0.363102 1 P px 9 -0.276965 1 P py
6989
10 -0.256955 1 P pz 8 -0.241185 1 P px
6991
Vector 8 Occ=0.000000D+00 E= 5.922575D-03
6992
MO Center= -1.2D-17, 2.5D-15, 2.2D-15, r^2= 2.8D+00
6993
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6994
----- ------------ --------------- ----- ------------ ---------------
6995
11 0.565729 1 P px 8 -0.375777 1 P px
6996
12 -0.312230 1 P py 9 0.207394 1 P py
6997
13 -0.194464 1 P pz 5 0.190991 1 P px
6999
Vector 9 Occ=0.000000D+00 E= 5.922575D-03
7000
MO Center= 1.7D-15, 2.1D-15, 1.0D-15, r^2= 2.8D+00
7001
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7002
----- ------------ --------------- ----- ------------ ---------------
7003
13 0.517580 1 P pz 12 -0.428955 1 P py
7004
10 -0.343795 1 P pz 9 0.284927 1 P py
7007
Vector 10 Occ=0.000000D+00 E= 3.612366D-01
7008
MO Center= 4.2D-14, 1.2D-16, 7.4D-14, r^2= 3.5D+00
7009
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7010
----- ------------ --------------- ----- ------------ ---------------
7011
10 1.111541 1 P pz 13 0.959548 1 P pz
7012
8 0.623557 1 P px 11 0.538291 1 P px
7013
7 -0.340857 1 P pz 5 -0.191216 1 P px
7015
Vector 11 Occ=0.000000D+00 E= 3.612366D-01
7016
MO Center= 1.2D-14, -3.8D-17, -4.5D-15, r^2= 3.5D+00
7017
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7018
----- ------------ --------------- ----- ------------ ---------------
7019
8 1.102504 1 P px 11 0.951747 1 P px
7020
10 -0.620961 1 P pz 13 -0.536050 1 P pz
7021
5 -0.338086 1 P px 7 0.190420 1 P pz
7024
Vector 12 Occ=0.000000D+00 E= 3.612366D-01
7025
MO Center= 8.7D-15, 6.9D-14, -1.8D-15, r^2= 3.5D+00
7026
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7027
----- ------------ --------------- ----- ------------ ---------------
7028
9 1.265222 1 P py 12 1.092215 1 P py
7031
Vector 13 Occ=0.000000D+00 E= 3.842954D-01
7032
MO Center= -6.0D-14, -6.5D-14, -6.4D-14, r^2= 2.8D+00
7033
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7034
----- ------------ --------------- ----- ------------ ---------------
7035
4 1.772639 1 P s 3 1.218562 1 P s
7036
14 -0.284496 1 P dxx 17 -0.284496 1 P dyy
7037
19 -0.284496 1 P dzz
7039
Vector 14 Occ=0.000000D+00 E= 7.287577D-01
7040
MO Center= -3.3D-15, 3.6D-17, -1.1D-16, r^2= 8.9D-01
7041
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7042
----- ------------ --------------- ----- ------------ ---------------
7043
15 1.310466 1 P dxy 16 -1.130255 1 P dxz
7045
Vector 15 Occ=0.000000D+00 E= 7.287577D-01
7046
MO Center= 1.0D-15, -2.2D-15, -2.9D-15, r^2= 8.9D-01
7047
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7048
----- ------------ --------------- ----- ------------ ---------------
7049
18 1.328839 1 P dyz 16 -0.818365 1 P dxz
7050
15 -0.748958 1 P dxy
7052
Vector 16 Occ=0.000000D+00 E= 7.287577D-01
7053
MO Center= -4.1D-15, -4.1D-15, -4.3D-15, r^2= 8.9D-01
7054
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7055
----- ------------ --------------- ----- ------------ ---------------
7056
18 1.108144 1 P dyz 16 1.024644 1 P dxz
7059
Vector 17 Occ=0.000000D+00 E= 7.287577D-01
7060
MO Center= -3.4D-15, -3.2D-16, -1.8D-15, r^2= 8.9D-01
7061
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7062
----- ------------ --------------- ----- ------------ ---------------
7063
14 0.935224 1 P dxx 19 -0.771508 1 P dzz
7064
17 -0.163716 1 P dyy
7066
Vector 18 Occ=0.000000D+00 E= 7.287577D-01
7067
MO Center= -2.1D-16, -3.9D-15, -1.7D-15, r^2= 8.9D-01
7068
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7069
----- ------------ --------------- ----- ------------ ---------------
7070
17 0.986042 1 P dyy 19 -0.635576 1 P dzz
7071
14 -0.350467 1 P dxx
7073
Vector 19 Occ=0.000000D+00 E= 3.418669D+00
7074
MO Center= -4.5D-17, -3.1D-17, -4.1D-17, r^2= 6.7D-01
7075
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7076
----- ------------ --------------- ----- ------------ ---------------
7077
3 5.967974 1 P s 14 2.572509 1 P dxx
7078
17 2.572509 1 P dyy 19 2.572509 1 P dzz
7079
2 0.713977 1 P s 1 0.237231 1 P s
7082
alpha - beta orbital overlaps
7083
-----------------------------
7086
alpha 1 2 3 4 5 6 7 8 9 10
7087
beta 1 2 5 4 3 6 8 7 7 11
7088
overlap 1.000 1.000 0.974 0.898 0.904 0.998 0.845 0.636 0.749 0.871
7091
alpha 11 12 13 14 15 16 17 18 19
7092
beta 10 12 13 16 15 14 17 18 19
7093
overlap 0.728 0.737 0.998 0.772 0.781 0.950 0.782 0.779 1.000
7095
--------------------------
7096
Expectation value of S2:
7097
--------------------------
7098
<S2> = 3.7538 (Exact = 3.7500)
7101
Task times cpu: 14.3s wall: 14.3s
7113
int_init: cando_txs set to always be F
7114
Caching 1-el integrals
7118
SCF calculation type: DFT
7119
Wavefunction type: spin polarized.
7121
No. of electrons : 15
7125
Spin multiplicity: 4
7126
Use of symmetry is: off; symmetry adaption is: off
7127
Maximum number of iterations: 30
7128
AO basis - number of functions: 19
7130
Convergence on energy requested: 1.00D-06
7131
Convergence on density requested: 1.00D-05
7132
Convergence on gradient requested: 5.00D-04
7136
Hartree-Fock (Exact) Exchange 0.522
7137
M08-HX gradient correction 1.000
7141
Grid used for XC integration: medium
7142
Radial quadrature: Mura-Knowles
7143
Angular quadrature: Lebedev.
7144
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
7145
--- ---------- --------- --------- ---------
7148
Number of quadrature shells: 88
7149
Spatial weights used: Erf1
7151
Convergence Information
7152
-----------------------
7153
Convergence aids based upon iterative change in
7154
total energy or number of iterations.
7155
Levelshifting, if invoked, occurs when the
7156
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
7157
DIIS, if invoked, will attempt to extrapolate
7158
using up to (NFOCK): 10 stored Fock matrices.
7160
Damping( 0%) Levelshifting(0.5) DIIS
7161
--------------- ------------------- ---------------
7162
dE on: start ASAP start
7163
dE off: 2 iters 30 iters 30 iters
7166
Screening Tolerance Information
7167
-------------------------------
7168
Density screening/tol_rho: 1.00D-10
7169
AO Gaussian exp screening on grid/accAOfunc: 14
7170
CD Gaussian exp screening on grid/accCDfunc: 20
7171
XC Gaussian exp screening on grid/accXCfunc: 20
7172
Schwarz screening/accCoul: 1.00D-08
7175
Superposition of Atomic Density Guess
7176
-------------------------------------
7178
Sum of atomic energies: -340.59105084
7180
Non-variational initial energy
7181
------------------------------
7183
Total energy = -340.302856
7184
1-e energy = -471.084403
7185
2-e energy = 130.781547
7189
Time after variat. SCF: 97.7
7190
Time prior to 1st pass: 97.7
7192
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
7193
Record size in doubles = 12289 No. of grid_pts per rec = 3070
7194
Max. records in memory = 20 Max. recs in file = 56144
7197
Memory utilization after 1st SCF pass:
7198
Heap Space remaining (MW): 12.86 12860840
7199
Stack Space remaining (MW): 13.11 13106944
7201
convergence iter energy DeltaE RMS-Dens Diis-err time
7202
---------------- ----- ----------------- --------- --------- --------- ------
7203
d= 0,ls=0.0,diis 1 -340.8472261898 -3.41D+02 1.85D-02 6.70D-02 99.1
7206
d= 0,ls=0.0,diis 2 -340.8626412803 -1.54D-02 4.58D-03 1.26D-03 100.4
7208
d= 0,ls=0.0,diis 3 -340.8636671223 -1.03D-03 1.80D-03 1.78D-04 101.7
7210
d= 0,ls=0.0,diis 4 -340.8637574989 -9.04D-05 3.89D-04 1.78D-05 103.0
7212
d= 0,ls=0.0,diis 5 -340.8637696890 -1.22D-05 4.25D-05 4.33D-08 104.3
7214
d= 0,ls=0.0,diis 6 -340.8637699036 -2.15D-07 2.02D-06 2.60D-10 105.6
7218
Total DFT energy = -340.863769903593
7219
One electron energy = -471.032854566312
7220
Coulomb energy = 152.905660389370
7221
Exchange-Corr. energy = -22.736575726652
7222
Nuclear repulsion energy = 0.000000000000
7224
Numeric. integr. density = 14.999999988050
7226
Total iterative time = 7.9s
7230
DFT Final Alpha Molecular Orbital Analysis
7231
------------------------------------------
7233
Vector 1 Occ=1.000000D+00 E=-7.806204D+01
7234
MO Center= -4.8D-18, -6.7D-18, 8.9D-19, r^2= 4.1D-03
7235
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7236
----- ------------ --------------- ----- ------------ ---------------
7239
Vector 2 Occ=1.000000D+00 E=-6.791713D+00
7240
MO Center= 8.3D-18, -5.9D-17, -1.5D-16, r^2= 9.2D-02
7241
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7242
----- ------------ --------------- ----- ------------ ---------------
7243
2 1.037351 1 P s 1 0.297048 1 P s
7245
Vector 3 Occ=1.000000D+00 E=-4.984362D+00
7246
MO Center= 5.7D-18, -2.4D-17, 2.1D-17, r^2= 8.3D-02
7247
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7248
----- ------------ --------------- ----- ------------ ---------------
7249
6 0.735193 1 P py 5 -0.578111 1 P px
7252
Vector 4 Occ=1.000000D+00 E=-4.984362D+00
7253
MO Center= 4.0D-17, 4.3D-17, 9.2D-17, r^2= 8.3D-02
7254
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7255
----- ------------ --------------- ----- ------------ ---------------
7256
7 0.668501 1 P pz 6 0.623226 1 P py
7259
Vector 5 Occ=1.000000D+00 E=-4.984362D+00
7260
MO Center= -3.0D-17, -2.1D-17, 3.6D-17, r^2= 8.3D-02
7261
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7262
----- ------------ --------------- ----- ------------ ---------------
7263
5 0.707879 1 P px 7 -0.654084 1 P pz
7266
Vector 6 Occ=1.000000D+00 E=-6.522657D-01
7267
MO Center= -2.7D-15, -2.4D-15, -2.2D-15, r^2= 1.2D+00
7268
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7269
----- ------------ --------------- ----- ------------ ---------------
7270
3 0.618881 1 P s 4 -0.450866 1 P s
7273
Vector 7 Occ=1.000000D+00 E=-2.955936D-01
7274
MO Center= -4.5D-16, -5.6D-16, -3.1D-16, r^2= 1.9D+00
7275
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7276
----- ------------ --------------- ----- ------------ ---------------
7277
10 0.660656 1 P pz 8 -0.357082 1 P px
7278
13 -0.321995 1 P pz 7 -0.232593 1 P pz
7281
Vector 8 Occ=1.000000D+00 E=-2.955936D-01
7282
MO Center= 2.7D-15, 6.6D-16, 1.5D-15, r^2= 1.9D+00
7283
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7284
----- ------------ --------------- ----- ------------ ---------------
7285
8 0.626638 1 P px 10 0.378315 1 P pz
7286
11 -0.305415 1 P px 5 -0.220617 1 P px
7287
9 0.209318 1 P py 13 -0.184385 1 P pz
7289
Vector 9 Occ=1.000000D+00 E=-2.955936D-01
7290
MO Center= -1.1D-15, 1.0D-15, -5.7D-16, r^2= 1.9D+00
7291
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7292
----- ------------ --------------- ----- ------------ ---------------
7293
9 0.721222 1 P py 12 -0.351513 1 P py
7294
6 -0.253916 1 P py 8 -0.243779 1 P px
7296
Vector 10 Occ=0.000000D+00 E= 2.567479D-01
7297
MO Center= -1.9D-14, -1.6D-14, -1.9D-15, r^2= 4.5D+00
7298
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7299
----- ------------ --------------- ----- ------------ ---------------
7300
11 0.959068 1 P px 8 0.869223 1 P px
7301
12 0.775662 1 P py 9 0.702998 1 P py
7302
5 -0.213032 1 P px 6 -0.172293 1 P py
7304
Vector 11 Occ=0.000000D+00 E= 2.567479D-01
7305
MO Center= 2.8D-15, -3.9D-15, 4.9D-17, r^2= 4.5D+00
7306
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7307
----- ------------ --------------- ----- ------------ ---------------
7308
12 0.963419 1 P py 9 0.873167 1 P py
7309
11 -0.770914 1 P px 8 -0.698695 1 P px
7310
6 -0.213999 1 P py 5 0.171239 1 P px
7312
Vector 12 Occ=0.000000D+00 E= 2.567479D-01
7313
MO Center= 8.8D-16, -2.6D-16, -1.1D-14, r^2= 4.5D+00
7314
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7315
----- ------------ --------------- ----- ------------ ---------------
7316
13 1.230459 1 P pz 10 1.115190 1 P pz
7319
Vector 13 Occ=0.000000D+00 E= 2.887109D-01
7320
MO Center= 1.5D-14, 1.9D-14, 1.2D-14, r^2= 3.0D+00
7321
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7322
----- ------------ --------------- ----- ------------ ---------------
7323
4 1.837126 1 P s 3 1.483193 1 P s
7325
Vector 14 Occ=0.000000D+00 E= 6.798139D-01
7326
MO Center= 7.5D-16, 8.4D-16, -2.1D-16, r^2= 8.9D-01
7327
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7328
----- ------------ --------------- ----- ------------ ---------------
7329
15 1.694940 1 P dxy 16 -0.337441 1 P dxz
7331
Vector 15 Occ=0.000000D+00 E= 6.798139D-01
7332
MO Center= 3.0D-16, 9.3D-16, 6.8D-16, r^2= 8.9D-01
7333
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7334
----- ------------ --------------- ----- ------------ ---------------
7335
18 1.673072 1 P dyz 16 0.401413 1 P dxz
7338
Vector 16 Occ=0.000000D+00 E= 6.798139D-01
7339
MO Center= 6.0D-16, -7.3D-17, 8.0D-16, r^2= 8.9D-01
7340
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7341
----- ------------ --------------- ----- ------------ ---------------
7342
16 1.648431 1 P dxz 18 -0.425076 1 P dyz
7345
Vector 17 Occ=0.000000D+00 E= 6.798139D-01
7346
MO Center= 1.2D-15, 7.7D-16, 7.2D-17, r^2= 8.9D-01
7347
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7348
----- ------------ --------------- ----- ------------ ---------------
7349
17 -0.897619 1 P dyy 14 0.825152 1 P dxx
7351
Vector 18 Occ=0.000000D+00 E= 6.798139D-01
7352
MO Center= 3.1D-16, 2.8D-16, 8.4D-16, r^2= 8.9D-01
7353
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7354
----- ------------ --------------- ----- ------------ ---------------
7355
19 0.997311 1 P dzz 14 -0.561906 1 P dxx
7356
17 -0.435405 1 P dyy
7358
Vector 19 Occ=0.000000D+00 E= 3.301271D+00
7359
MO Center= 2.1D-17, -7.0D-18, 3.3D-17, r^2= 7.4D-01
7360
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7361
----- ------------ --------------- ----- ------------ ---------------
7362
3 5.892755 1 P s 14 2.589615 1 P dxx
7363
17 2.589615 1 P dyy 19 2.589615 1 P dzz
7364
2 0.637441 1 P s 1 0.206161 1 P s
7367
DFT Final Beta Molecular Orbital Analysis
7368
-----------------------------------------
7370
Vector 1 Occ=1.000000D+00 E=-7.804300D+01
7371
MO Center= 9.5D-19, -2.2D-18, -1.7D-18, r^2= 4.1D-03
7372
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7373
----- ------------ --------------- ----- ------------ ---------------
7376
Vector 2 Occ=1.000000D+00 E=-6.770513D+00
7377
MO Center= -7.4D-17, -1.3D-16, 4.0D-17, r^2= 9.2D-02
7378
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7379
----- ------------ --------------- ----- ------------ ---------------
7380
2 1.038453 1 P s 1 0.297290 1 P s
7382
Vector 3 Occ=1.000000D+00 E=-4.953302D+00
7383
MO Center= 8.1D-17, 1.4D-17, 2.4D-18, r^2= 8.3D-02
7384
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7385
----- ------------ --------------- ----- ------------ ---------------
7386
5 0.918389 1 P px 7 -0.305163 1 P pz
7389
Vector 4 Occ=1.000000D+00 E=-4.953302D+00
7390
MO Center= 4.9D-17, 4.8D-17, 5.1D-17, r^2= 8.3D-02
7391
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7392
----- ------------ --------------- ----- ------------ ---------------
7393
7 0.744025 1 P pz 6 0.657390 1 P py
7395
Vector 5 Occ=1.000000D+00 E=-4.953302D+00
7396
MO Center= -2.3D-17, 4.6D-17, -2.6D-17, r^2= 8.3D-02
7397
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7398
----- ------------ --------------- ----- ------------ ---------------
7399
6 0.710212 1 P py 7 -0.587574 1 P pz
7402
Vector 6 Occ=1.000000D+00 E=-4.977787D-01
7403
MO Center= 3.1D-15, 3.3D-15, 3.2D-15, r^2= 1.2D+00
7404
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7405
----- ------------ --------------- ----- ------------ ---------------
7406
3 0.656349 1 P s 4 -0.480768 1 P s
7409
Vector 7 Occ=0.000000D+00 E=-3.078546D-02
7410
MO Center= 2.8D-16, -3.7D-15, -5.3D-17, r^2= 2.4D+00
7411
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7412
----- ------------ --------------- ----- ------------ ---------------
7413
9 0.588869 1 P py 12 -0.543527 1 P py
7416
Vector 8 Occ=0.000000D+00 E=-3.078546D-02
7417
MO Center= -3.2D-15, 1.8D-16, 2.1D-16, r^2= 2.4D+00
7418
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7419
----- ------------ --------------- ----- ------------ ---------------
7420
8 0.591201 1 P px 11 -0.545679 1 P px
7423
Vector 9 Occ=0.000000D+00 E=-3.078546D-02
7424
MO Center= 2.1D-16, 4.9D-16, -3.1D-15, r^2= 2.4D+00
7425
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7426
----- ------------ --------------- ----- ------------ ---------------
7427
10 0.589029 1 P pz 13 -0.543675 1 P pz
7430
Vector 10 Occ=0.000000D+00 E= 3.588061D-01
7431
MO Center= 1.0D-14, -1.2D-15, 9.8D-16, r^2= 3.9D+00
7432
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7433
----- ------------ --------------- ----- ------------ ---------------
7434
8 1.203827 1 P px 11 1.155519 1 P px
7435
5 -0.306769 1 P px 9 -0.171447 1 P py
7438
Vector 11 Occ=0.000000D+00 E= 3.588061D-01
7439
MO Center= 1.8D-15, 2.1D-14, 2.0D-14, r^2= 3.9D+00
7440
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7441
----- ------------ --------------- ----- ------------ ---------------
7442
9 0.881920 1 P py 12 0.846530 1 P py
7443
10 0.839506 1 P pz 13 0.805818 1 P pz
7444
6 -0.224738 1 P py 7 -0.213930 1 P pz
7446
Vector 12 Occ=0.000000D+00 E= 3.588061D-01
7447
MO Center= 2.5D-16, -1.5D-16, 7.9D-16, r^2= 3.9D+00
7448
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7449
----- ------------ --------------- ----- ------------ ---------------
7450
10 -0.879672 1 P pz 13 -0.844372 1 P pz
7451
9 0.824250 1 P py 12 0.791174 1 P py
7452
7 0.224165 1 P pz 6 -0.210042 1 P py
7453
8 0.182632 1 P px 11 0.175303 1 P px
7455
Vector 13 Occ=0.000000D+00 E= 4.014614D-01
7456
MO Center= -1.1D-14, -1.8D-14, -2.0D-14, r^2= 3.0D+00
7457
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7458
----- ------------ --------------- ----- ------------ ---------------
7459
4 1.829526 1 P s 3 1.514670 1 P s
7461
Vector 14 Occ=0.000000D+00 E= 8.770712D-01
7462
MO Center= -5.6D-16, -4.0D-16, -3.7D-16, r^2= 8.9D-01
7463
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7464
----- ------------ --------------- ----- ------------ ---------------
7465
16 1.433584 1 P dxz 18 0.923698 1 P dyz
7466
15 -0.302080 1 P dxy
7468
Vector 15 Occ=0.000000D+00 E= 8.770712D-01
7469
MO Center= -3.2D-16, 2.7D-16, -9.6D-16, r^2= 8.9D-01
7470
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7471
----- ------------ --------------- ----- ------------ ---------------
7472
18 1.446036 1 P dyz 16 -0.835394 1 P dxz
7475
Vector 16 Occ=0.000000D+00 E= 8.770712D-01
7476
MO Center= -4.7D-16, -6.8D-16, -6.4D-17, r^2= 8.9D-01
7477
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7478
----- ------------ --------------- ----- ------------ ---------------
7479
15 1.543763 1 P dxy 16 0.467135 1 P dxz
7480
17 0.330992 1 P dyy 19 -0.232723 1 P dzz
7481
18 -0.227677 1 P dyz
7483
Vector 17 Occ=0.000000D+00 E= 8.770712D-01
7484
MO Center= -6.1D-17, -5.0D-16, -2.5D-16, r^2= 8.9D-01
7485
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7486
----- ------------ --------------- ----- ------------ ---------------
7487
17 0.935265 1 P dyy 14 -0.604684 1 P dxx
7488
15 -0.522706 1 P dxy 19 -0.330581 1 P dzz
7489
16 -0.159190 1 P dxz
7491
Vector 18 Occ=0.000000D+00 E= 8.770712D-01
7492
MO Center= -2.5D-16, 9.7D-17, -9.2D-16, r^2= 8.9D-01
7493
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7494
----- ------------ --------------- ----- ------------ ---------------
7495
19 0.914633 1 P dzz 14 -0.790213 1 P dxx
7498
Vector 19 Occ=0.000000D+00 E= 3.460477D+00
7499
MO Center= 5.5D-17, 5.2D-17, 7.0D-17, r^2= 7.5D-01
7500
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7501
----- ------------ --------------- ----- ------------ ---------------
7502
3 5.880684 1 P s 14 2.590085 1 P dxx
7503
17 2.590085 1 P dyy 19 2.590085 1 P dzz
7504
2 0.632557 1 P s 1 0.204625 1 P s
7507
alpha - beta orbital overlaps
7508
-----------------------------
7511
alpha 1 2 3 4 5 6 7 8 9 10
7512
beta 1 2 5 4 3 6 9 8 7 10
7513
overlap 1.000 1.000 0.949 0.946 0.916 1.000 0.866 0.818 0.941 0.676
7516
alpha 11 12 13 14 15 16 17 18 19
7517
beta 10 12 13 16 15 14 17 18 19
7518
overlap 0.722 0.720 1.000 0.822 0.723 0.627 0.910 0.940 1.000
7520
--------------------------
7521
Expectation value of S2:
7522
--------------------------
7523
<S2> = 3.7504 (Exact = 3.7500)
7526
Task times cpu: 8.0s wall: 8.0s
7538
int_init: cando_txs set to always be F
7539
Caching 1-el integrals
7543
SCF calculation type: DFT
7544
Wavefunction type: spin polarized.
7546
No. of electrons : 15
7550
Spin multiplicity: 4
7551
Use of symmetry is: off; symmetry adaption is: off
7552
Maximum number of iterations: 30
7553
AO basis - number of functions: 19
7555
Convergence on energy requested: 1.00D-06
7556
Convergence on density requested: 1.00D-05
7557
Convergence on gradient requested: 5.00D-04
7561
Hartree-Fock (Exact) Exchange 0.568
7562
M08-SO gradient correction 1.000
7566
Grid used for XC integration: medium
7567
Radial quadrature: Mura-Knowles
7568
Angular quadrature: Lebedev.
7569
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
7570
--- ---------- --------- --------- ---------
7573
Number of quadrature shells: 88
7574
Spatial weights used: Erf1
7576
Convergence Information
7577
-----------------------
7578
Convergence aids based upon iterative change in
7579
total energy or number of iterations.
7580
Levelshifting, if invoked, occurs when the
7581
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
7582
DIIS, if invoked, will attempt to extrapolate
7583
using up to (NFOCK): 10 stored Fock matrices.
7585
Damping( 0%) Levelshifting(0.5) DIIS
7586
--------------- ------------------- ---------------
7587
dE on: start ASAP start
7588
dE off: 2 iters 30 iters 30 iters
7591
Screening Tolerance Information
7592
-------------------------------
7593
Density screening/tol_rho: 1.00D-10
7594
AO Gaussian exp screening on grid/accAOfunc: 14
7595
CD Gaussian exp screening on grid/accCDfunc: 20
7596
XC Gaussian exp screening on grid/accXCfunc: 20
7597
Schwarz screening/accCoul: 1.00D-08
7600
Superposition of Atomic Density Guess
7601
-------------------------------------
7603
Sum of atomic energies: -340.59105084
7605
Non-variational initial energy
7606
------------------------------
7608
Total energy = -340.302856
7609
1-e energy = -471.084403
7610
2-e energy = 130.781547
7614
Time after variat. SCF: 105.7
7615
Time prior to 1st pass: 105.7
7617
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
7618
Record size in doubles = 12289 No. of grid_pts per rec = 3070
7619
Max. records in memory = 20 Max. recs in file = 56144
7622
Memory utilization after 1st SCF pass:
7623
Heap Space remaining (MW): 12.86 12860840
7624
Stack Space remaining (MW): 13.11 13106944
7626
convergence iter energy DeltaE RMS-Dens Diis-err time
7627
---------------- ----- ----------------- --------- --------- --------- ------
7628
d= 0,ls=0.0,diis 1 -340.8310496282 -3.41D+02 1.88D-02 6.96D-02 107.1
7631
d= 0,ls=0.0,diis 2 -340.8475048534 -1.65D-02 5.78D-03 1.97D-03 108.4
7633
d= 0,ls=0.0,diis 3 -340.8489272777 -1.42D-03 2.24D-03 2.69D-04 109.7
7635
d= 0,ls=0.0,diis 4 -340.8490579291 -1.31D-04 6.00D-04 4.18D-05 111.0
7637
d= 0,ls=0.0,diis 5 -340.8490840560 -2.61D-05 2.57D-05 2.09D-08 112.3
7639
d= 0,ls=0.0,diis 6 -340.8490841175 -6.15D-08 5.23D-07 1.29D-11 113.6
7643
Total DFT energy = -340.849084117490
7644
One electron energy = -471.032986089942
7645
Coulomb energy = 152.903810151064
7646
Exchange-Corr. energy = -22.719908178612
7647
Nuclear repulsion energy = 0.000000000000
7649
Numeric. integr. density = 14.999999987490
7651
Total iterative time = 7.9s
7655
DFT Final Alpha Molecular Orbital Analysis
7656
------------------------------------------
7658
Vector 1 Occ=1.000000D+00 E=-7.805932D+01
7659
MO Center= -7.8D-19, 2.0D-18, -2.4D-18, r^2= 4.1D-03
7660
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7661
----- ------------ --------------- ----- ------------ ---------------
7664
Vector 2 Occ=1.000000D+00 E=-6.767002D+00
7665
MO Center= -1.6D-16, 2.7D-18, 8.7D-18, r^2= 9.2D-02
7666
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7667
----- ------------ --------------- ----- ------------ ---------------
7668
2 1.036265 1 P s 1 0.296349 1 P s
7670
Vector 3 Occ=1.000000D+00 E=-4.971355D+00
7671
MO Center= 7.2D-17, 6.5D-17, 6.3D-17, r^2= 8.3D-02
7672
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7673
----- ------------ --------------- ----- ------------ ---------------
7674
7 0.676260 1 P pz 5 0.610953 1 P px
7677
Vector 4 Occ=1.000000D+00 E=-4.971355D+00
7678
MO Center= -1.5D-17, 1.0D-17, -5.9D-18, r^2= 8.3D-02
7679
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7680
----- ------------ --------------- ----- ------------ ---------------
7681
6 0.901265 1 P py 7 -0.393846 1 P pz
7684
Vector 5 Occ=1.000000D+00 E=-4.971355D+00
7685
MO Center= 7.1D-17, -2.8D-17, -3.7D-17, r^2= 8.3D-02
7686
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7687
----- ------------ --------------- ----- ------------ ---------------
7688
5 0.770799 1 P px 7 -0.615997 1 P pz
7690
Vector 6 Occ=1.000000D+00 E=-6.446760D-01
7691
MO Center= -8.2D-16, -1.1D-15, -1.3D-15, r^2= 1.2D+00
7692
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7693
----- ------------ --------------- ----- ------------ ---------------
7694
3 0.634126 1 P s 4 -0.438591 1 P s
7697
Vector 7 Occ=1.000000D+00 E=-2.905174D-01
7698
MO Center= -8.6D-17, -2.8D-16, 8.2D-16, r^2= 1.9D+00
7699
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7700
----- ------------ --------------- ----- ------------ ---------------
7701
10 0.719946 1 P pz 13 -0.361969 1 P pz
7702
7 -0.254362 1 P pz 8 0.216301 1 P px
7704
Vector 8 Occ=1.000000D+00 E=-2.905174D-01
7705
MO Center= -8.4D-17, 8.8D-16, -3.7D-16, r^2= 1.9D+00
7706
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7707
----- ------------ --------------- ----- ------------ ---------------
7708
9 0.737445 1 P py 12 -0.370767 1 P py
7709
6 -0.260544 1 P py 8 0.156660 1 P px
7711
Vector 9 Occ=1.000000D+00 E=-2.905174D-01
7712
MO Center= -1.4D-16, -2.8D-16, -3.9D-16, r^2= 1.9D+00
7713
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7714
----- ------------ --------------- ----- ------------ ---------------
7715
8 0.705128 1 P px 11 -0.354519 1 P px
7716
5 -0.249126 1 P px 10 -0.223707 1 P pz
7718
Vector 10 Occ=0.000000D+00 E= 2.478247D-01
7719
MO Center= -8.2D-16, 1.1D-16, -2.5D-16, r^2= 4.4D+00
7720
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7721
----- ------------ --------------- ----- ------------ ---------------
7722
11 1.178375 1 P px 8 1.074796 1 P px
7723
12 -0.362730 1 P py 9 -0.330846 1 P py
7726
Vector 11 Occ=0.000000D+00 E= 2.478247D-01
7727
MO Center= -2.4D-15, -7.5D-15, 4.1D-16, r^2= 4.4D+00
7728
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7729
----- ------------ --------------- ----- ------------ ---------------
7730
12 1.177277 1 P py 9 1.073794 1 P py
7731
11 0.365736 1 P px 8 0.333588 1 P px
7734
Vector 12 Occ=0.000000D+00 E= 2.478247D-01
7735
MO Center= 4.1D-17, -4.6D-16, -4.1D-15, r^2= 4.4D+00
7736
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7737
----- ------------ --------------- ----- ------------ ---------------
7738
13 1.231258 1 P pz 10 1.123031 1 P pz
7741
Vector 13 Occ=0.000000D+00 E= 2.779619D-01
7742
MO Center= 2.9D-15, 7.6D-15, 3.6D-15, r^2= 3.0D+00
7743
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7744
----- ------------ --------------- ----- ------------ ---------------
7745
4 1.840093 1 P s 3 1.461397 1 P s
7746
14 -0.151553 1 P dxx 17 -0.151553 1 P dyy
7747
19 -0.151553 1 P dzz
7749
Vector 14 Occ=0.000000D+00 E= 6.704093D-01
7750
MO Center= 3.6D-16, 3.2D-16, -2.8D-17, r^2= 8.9D-01
7751
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7752
----- ------------ --------------- ----- ------------ ---------------
7753
15 1.609116 1 P dxy 16 -0.307780 1 P dxz
7754
17 -0.302726 1 P dyy 19 0.233432 1 P dzz
7756
Vector 15 Occ=0.000000D+00 E= 6.704093D-01
7757
MO Center= -2.1D-16, 6.5D-16, 6.1D-16, r^2= 8.9D-01
7758
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7759
----- ------------ --------------- ----- ------------ ---------------
7760
18 1.656651 1 P dyz 16 -0.421744 1 P dxz
7761
15 -0.243289 1 P dxy
7763
Vector 16 Occ=0.000000D+00 E= 6.704093D-01
7764
MO Center= 5.5D-16, 3.0D-16, 6.7D-16, r^2= 8.9D-01
7765
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7766
----- ------------ --------------- ----- ------------ ---------------
7767
16 1.643137 1 P dxz 18 0.462035 1 P dyz
7770
Vector 17 Occ=0.000000D+00 E= 6.704093D-01
7771
MO Center= 8.4D-16, 3.7D-16, 1.5D-16, r^2= 8.9D-01
7772
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7773
----- ------------ --------------- ----- ------------ ---------------
7774
14 0.976790 1 P dxx 17 -0.636150 1 P dyy
7775
19 -0.340640 1 P dzz 15 -0.210344 1 P dxy
7777
Vector 18 Occ=0.000000D+00 E= 6.704093D-01
7778
MO Center= 1.5D-16, 2.9D-16, 4.2D-16, r^2= 8.9D-01
7779
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7780
----- ------------ --------------- ----- ------------ ---------------
7781
19 0.907533 1 P dzz 17 -0.707341 1 P dyy
7782
15 -0.471846 1 P dxy 14 -0.200192 1 P dxx
7783
18 -0.166827 1 P dyz
7785
Vector 19 Occ=0.000000D+00 E= 3.179294D+00
7786
MO Center= -1.1D-18, -8.2D-18, 4.5D-18, r^2= 7.4D-01
7787
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7788
----- ------------ --------------- ----- ------------ ---------------
7789
3 5.896567 1 P s 14 2.589189 1 P dxx
7790
17 2.589189 1 P dyy 19 2.589189 1 P dzz
7791
2 0.638756 1 P s 1 0.206584 1 P s
7794
DFT Final Beta Molecular Orbital Analysis
7795
-----------------------------------------
7797
Vector 1 Occ=1.000000D+00 E=-7.804550D+01
7798
MO Center= 3.1D-18, 8.4D-19, 3.7D-19, r^2= 4.1D-03
7799
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7800
----- ------------ --------------- ----- ------------ ---------------
7803
Vector 2 Occ=1.000000D+00 E=-6.746979D+00
7804
MO Center= -3.6D-17, -9.2D-17, 7.9D-17, r^2= 9.2D-02
7805
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7806
----- ------------ --------------- ----- ------------ ---------------
7807
2 1.037515 1 P s 1 0.296667 1 P s
7809
Vector 3 Occ=1.000000D+00 E=-4.942620D+00
7810
MO Center= 2.2D-17, 3.7D-17, -7.5D-17, r^2= 8.3D-02
7811
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7812
----- ------------ --------------- ----- ------------ ---------------
7813
7 0.896527 1 P pz 5 -0.352448 1 P px
7816
Vector 4 Occ=1.000000D+00 E=-4.942620D+00
7817
MO Center= 1.3D-16, 1.0D-16, 4.9D-17, r^2= 8.3D-02
7818
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7819
----- ------------ --------------- ----- ------------ ---------------
7820
5 0.643049 1 P px 6 0.627595 1 P py
7823
Vector 5 Occ=1.000000D+00 E=-4.942620D+00
7824
MO Center= -1.3D-17, 5.4D-17, -1.7D-18, r^2= 8.3D-02
7825
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7826
----- ------------ --------------- ----- ------------ ---------------
7827
6 -0.730825 1 P py 5 0.673150 1 P px
7829
Vector 6 Occ=1.000000D+00 E=-5.045717D-01
7830
MO Center= 1.9D-15, 2.0D-15, 1.7D-15, r^2= 1.2D+00
7831
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7832
----- ------------ --------------- ----- ------------ ---------------
7833
3 0.725524 1 P s 4 -0.454615 1 P s
7836
Vector 7 Occ=0.000000D+00 E=-2.956179D-02
7837
MO Center= 3.8D-16, -1.0D-15, 3.3D-16, r^2= 2.4D+00
7838
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7839
----- ------------ --------------- ----- ------------ ---------------
7840
9 0.567477 1 P py 12 -0.552877 1 P py
7843
Vector 8 Occ=0.000000D+00 E=-2.956179D-02
7844
MO Center= 5.1D-16, 8.3D-17, -9.2D-16, r^2= 2.4D+00
7845
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7846
----- ------------ --------------- ----- ------------ ---------------
7847
10 0.554309 1 P pz 13 -0.540048 1 P pz
7850
Vector 9 Occ=0.000000D+00 E=-2.956179D-02
7851
MO Center= -2.0D-15, -9.4D-17, -3.6D-16, r^2= 2.4D+00
7852
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7853
----- ------------ --------------- ----- ------------ ---------------
7854
8 0.553881 1 P px 11 -0.539631 1 P px
7857
Vector 10 Occ=0.000000D+00 E= 3.354845D-01
7858
MO Center= 2.2D-14, -2.9D-15, 6.6D-16, r^2= 3.9D+00
7859
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7860
----- ------------ --------------- ----- ------------ ---------------
7861
8 1.212285 1 P px 11 1.149510 1 P px
7862
5 -0.311119 1 P px 9 -0.184945 1 P py
7865
Vector 11 Occ=0.000000D+00 E= 3.354845D-01
7866
MO Center= 3.0D-15, 1.8D-14, -5.8D-15, r^2= 3.9D+00
7867
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7868
----- ------------ --------------- ----- ------------ ---------------
7869
9 1.144527 1 P py 12 1.085261 1 P py
7870
10 -0.400783 1 P pz 13 -0.380029 1 P pz
7871
6 -0.293730 1 P py 8 0.185192 1 P px
7874
Vector 12 Occ=0.000000D+00 E= 3.354845D-01
7875
MO Center= 1.1D-15, 1.0D-14, 2.9D-14, r^2= 3.9D+00
7876
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7877
----- ------------ --------------- ----- ------------ ---------------
7878
10 1.158971 1 P pz 13 1.098957 1 P pz
7879
9 0.400897 1 P py 12 0.380138 1 P py
7882
Vector 13 Occ=0.000000D+00 E= 3.703302D-01
7883
MO Center= -2.5D-14, -2.4D-14, -2.3D-14, r^2= 3.0D+00
7884
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7885
----- ------------ --------------- ----- ------------ ---------------
7886
4 1.836140 1 P s 3 1.551013 1 P s
7888
Vector 14 Occ=0.000000D+00 E= 8.440906D-01
7889
MO Center= 1.7D-16, -6.1D-16, -7.0D-16, r^2= 8.9D-01
7890
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7891
----- ------------ --------------- ----- ------------ ---------------
7892
18 1.599552 1 P dyz 15 -0.500646 1 P dxy
7895
Vector 15 Occ=0.000000D+00 E= 8.440906D-01
7896
MO Center= -7.4D-16, -8.6D-16, -2.1D-16, r^2= 8.9D-01
7897
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7898
----- ------------ --------------- ----- ------------ ---------------
7899
15 1.655953 1 P dxy 18 0.493910 1 P dyz
7901
Vector 16 Occ=0.000000D+00 E= 8.440906D-01
7902
MO Center= -3.2D-16, 6.3D-17, -2.5D-16, r^2= 8.9D-01
7903
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7904
----- ------------ --------------- ----- ------------ ---------------
7905
16 1.668915 1 P dxz 18 -0.441468 1 P dyz
7907
Vector 17 Occ=0.000000D+00 E= 8.440906D-01
7908
MO Center= -9.1D-17, -5.5D-16, -2.6D-16, r^2= 8.9D-01
7909
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7910
----- ------------ --------------- ----- ------------ ---------------
7911
17 0.992766 1 P dyy 19 -0.569495 1 P dzz
7912
14 -0.423271 1 P dxx
7914
Vector 18 Occ=0.000000D+00 E= 8.440906D-01
7915
MO Center= -4.6D-16, -2.7D-17, -5.1D-16, r^2= 8.9D-01
7916
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7917
----- ------------ --------------- ----- ------------ ---------------
7918
14 0.904843 1 P dxx 19 -0.820149 1 P dzz
7920
Vector 19 Occ=0.000000D+00 E= 3.406075D+00
7921
MO Center= 6.4D-17, 1.8D-17, 4.6D-17, r^2= 7.6D-01
7922
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7923
----- ------------ --------------- ----- ------------ ---------------
7924
3 5.863058 1 P s 14 2.590857 1 P dxx
7925
17 2.590857 1 P dyy 19 2.590857 1 P dzz
7926
2 0.629994 1 P s 1 0.203370 1 P s
7929
alpha - beta orbital overlaps
7930
-----------------------------
7933
alpha 1 2 3 4 5 6 7 8 9 10
7934
beta 1 2 4 5 3 6 8 7 9 10
7935
overlap 1.000 1.000 0.943 0.795 0.797 1.000 0.830 0.929 0.794 0.978
7938
alpha 11 12 13 14 15 16 17 18 19
7939
beta 11 12 13 15 14 16 18 17 19
7940
overlap 0.941 0.952 1.000 0.887 0.863 0.851 0.815 0.755 1.000
7942
--------------------------
7943
Expectation value of S2:
7944
--------------------------
7945
<S2> = 3.7504 (Exact = 3.7500)
7948
Task times cpu: 8.0s wall: 8.0s
7960
int_init: cando_txs set to always be F
7961
Caching 1-el integrals
7965
SCF calculation type: DFT
7966
Wavefunction type: spin polarized.
7968
No. of electrons : 15
7972
Spin multiplicity: 4
7973
Use of symmetry is: off; symmetry adaption is: off
7974
Maximum number of iterations: 30
7975
AO basis - number of functions: 19
7977
Convergence on energy requested: 1.00D-06
7978
Convergence on density requested: 1.00D-05
7979
Convergence on gradient requested: 5.00D-04
7983
Hartree-Fock (Exact) Exchange 1.000
7984
M11 gradient correction 1.000
7988
Grid used for XC integration: medium
7989
Radial quadrature: Mura-Knowles
7990
Angular quadrature: Lebedev.
7991
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
7992
--- ---------- --------- --------- ---------
7995
Number of quadrature shells: 88
7996
Spatial weights used: Erf1
7998
Convergence Information
7999
-----------------------
8000
Convergence aids based upon iterative change in
8001
total energy or number of iterations.
8002
Levelshifting, if invoked, occurs when the
8003
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
8004
DIIS, if invoked, will attempt to extrapolate
8005
using up to (NFOCK): 10 stored Fock matrices.
8007
Damping( 0%) Levelshifting(0.5) DIIS
8008
--------------- ------------------- ---------------
8009
dE on: start ASAP start
8010
dE off: 2 iters 30 iters 30 iters
8013
Screening Tolerance Information
8014
-------------------------------
8015
Density screening/tol_rho: 1.00D-10
8016
AO Gaussian exp screening on grid/accAOfunc: 14
8017
CD Gaussian exp screening on grid/accCDfunc: 20
8018
XC Gaussian exp screening on grid/accXCfunc: 20
8019
Schwarz screening/accCoul: 1.00D-08
8022
Superposition of Atomic Density Guess
8023
-------------------------------------
8025
Sum of atomic energies: -340.59105084
8027
Non-variational initial energy
8028
------------------------------
8030
Total energy = -340.302856
8031
1-e energy = -471.084403
8032
2-e energy = 130.781547
8036
Time after variat. SCF: 113.7
8037
Time prior to 1st pass: 113.7
8039
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
8040
Record size in doubles = 12289 No. of grid_pts per rec = 3070
8041
Max. records in memory = 20 Max. recs in file = 56134
8044
Memory utilization after 1st SCF pass:
8045
Heap Space remaining (MW): 12.86 12860840
8046
Stack Space remaining (MW): 13.11 13106944
8048
convergence iter energy DeltaE RMS-Dens Diis-err time
8049
---------------- ----- ----------------- --------- --------- --------- ------
8050
d= 0,ls=0.0,diis 1 -352.3143290042 -3.52D+02 5.27D-02 5.20D-01 115.1
8052
d= 0,ls=0.0,diis 2 -352.4620337168 -1.48D-01 6.43D-03 3.64D-03 116.5
8055
d= 0,ls=0.0,diis 3 -352.4643571237 -2.32D-03 2.65D-03 2.74D-04 117.8
8057
d= 0,ls=0.0,diis 4 -352.4647937187 -4.37D-04 3.11D-04 6.48D-06 119.2
8059
d= 0,ls=0.0,diis 5 -352.4648080302 -1.43D-05 2.13D-04 1.16D-06 120.6
8061
d= 0,ls=0.0,diis 6 -352.4648111874 -3.16D-06 9.86D-06 4.38D-09 121.9
8063
d= 0,ls=0.0,diis 7 -352.4648111928 -5.39D-09 7.25D-07 3.03D-11 123.3
8067
Total DFT energy = -352.464811192833
8068
One electron energy = -474.689357694909
8069
Coulomb energy = 157.034691506948
8070
Exchange-Corr. energy = -34.810145004872
8071
Nuclear repulsion energy = 0.000000000000
8073
Numeric. integr. density = 14.999999996914
8075
Total iterative time = 9.6s
8079
DFT Final Alpha Molecular Orbital Analysis
8080
------------------------------------------
8082
Vector 1 Occ=1.000000D+00 E=-8.242167D+01
8083
MO Center= -3.5D-18, 1.0D-18, -9.4D-19, r^2= 4.0D-03
8084
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8085
----- ------------ --------------- ----- ------------ ---------------
8088
Vector 2 Occ=1.000000D+00 E=-8.002941D+00
8089
MO Center= -5.4D-16, -2.1D-16, -2.3D-16, r^2= 8.5D-02
8090
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8091
----- ------------ --------------- ----- ------------ ---------------
8092
2 1.065510 1 P s 1 0.299658 1 P s
8095
Vector 3 Occ=1.000000D+00 E=-6.013858D+00
8096
MO Center= 2.4D-16, 2.3D-16, 2.8D-16, r^2= 8.0D-02
8097
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8098
----- ------------ --------------- ----- ------------ ---------------
8099
7 0.628978 1 P pz 6 0.571259 1 P py
8102
Vector 4 Occ=1.000000D+00 E=-6.013858D+00
8103
MO Center= 2.1D-16, -1.1D-16, -6.5D-17, r^2= 8.0D-02
8104
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8105
----- ------------ --------------- ----- ------------ ---------------
8106
5 0.841687 1 P px 6 -0.461946 1 P py
8109
Vector 5 Occ=1.000000D+00 E=-6.013858D+00
8110
MO Center= 2.5D-17, 8.5D-18, -2.6D-17, r^2= 8.0D-02
8111
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8112
----- ------------ --------------- ----- ------------ ---------------
8113
7 -0.725409 1 P pz 6 0.688721 1 P py
8115
Vector 6 Occ=1.000000D+00 E=-9.534606D-01
8116
MO Center= -1.6D-14, -1.7D-14, -1.7D-14, r^2= 1.1D+00
8117
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8118
----- ------------ --------------- ----- ------------ ---------------
8119
3 0.822735 1 P s 2 0.348756 1 P s
8122
Vector 7 Occ=1.000000D+00 E=-4.967504D-01
8123
MO Center= 1.3D-14, -4.3D-15, -4.1D-15, r^2= 1.4D+00
8124
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8125
----- ------------ --------------- ----- ------------ ---------------
8126
8 0.913359 1 P px 5 -0.279627 1 P px
8129
Vector 8 Occ=1.000000D+00 E=-4.967504D-01
8130
MO Center= -5.2D-15, -6.5D-15, 9.4D-15, r^2= 1.4D+00
8131
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8132
----- ------------ --------------- ----- ------------ ---------------
8133
10 0.906622 1 P pz 7 -0.277564 1 P pz
8136
Vector 9 Occ=1.000000D+00 E=-4.967504D-01
8137
MO Center= -5.2D-15, 1.4D-14, -2.5D-15, r^2= 1.4D+00
8138
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8139
----- ------------ --------------- ----- ------------ ---------------
8140
9 0.907293 1 P py 6 -0.277769 1 P py
8143
Vector 10 Occ=0.000000D+00 E= 2.773000D-01
8144
MO Center= -7.4D-14, -1.8D-15, 8.8D-15, r^2= 4.9D+00
8145
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8146
----- ------------ --------------- ----- ------------ ---------------
8147
11 1.265929 1 P px 8 0.991224 1 P px
8148
5 -0.215283 1 P px 13 -0.168980 1 P pz
8150
Vector 11 Occ=0.000000D+00 E= 2.773000D-01
8151
MO Center= 4.4D-16, -6.9D-14, 4.3D-15, r^2= 4.9D+00
8152
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8153
----- ------------ --------------- ----- ------------ ---------------
8154
12 1.273241 1 P py 9 0.996949 1 P py
8157
Vector 12 Occ=0.000000D+00 E= 2.773000D-01
8158
MO Center= -1.3D-14, -8.3D-15, -9.4D-14, r^2= 4.9D+00
8159
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8160
----- ------------ --------------- ----- ------------ ---------------
8161
13 1.262281 1 P pz 10 0.988367 1 P pz
8162
7 -0.214663 1 P pz 11 0.167340 1 P px
8164
Vector 13 Occ=0.000000D+00 E= 3.206038D-01
8165
MO Center= 8.1D-14, 7.4D-14, 7.6D-14, r^2= 3.1D+00
8166
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8167
----- ------------ --------------- ----- ------------ ---------------
8168
4 1.864738 1 P s 3 1.549253 1 P s
8170
Vector 14 Occ=0.000000D+00 E= 6.973990D-01
8171
MO Center= 2.4D-15, 4.8D-15, 8.5D-16, r^2= 8.9D-01
8172
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8173
----- ------------ --------------- ----- ------------ ---------------
8174
18 1.229474 1 P dyz 16 0.910906 1 P dxz
8175
15 -0.776758 1 P dxy
8177
Vector 15 Occ=0.000000D+00 E= 6.973990D-01
8178
MO Center= 1.4D-15, -6.9D-16, 5.5D-15, r^2= 8.9D-01
8179
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8180
----- ------------ --------------- ----- ------------ ---------------
8181
18 -1.186716 1 P dyz 16 1.156227 1 P dxz
8182
15 -0.495453 1 P dxy
8184
Vector 16 Occ=0.000000D+00 E= 6.973990D-01
8185
MO Center= 3.4D-15, 3.4D-15, 7.8D-15, r^2= 8.9D-01
8186
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8187
----- ------------ --------------- ----- ------------ ---------------
8188
15 1.084313 1 P dxy 16 0.815305 1 P dxz
8189
19 0.598596 1 P dzz 17 -0.367609 1 P dyy
8190
18 0.256762 1 P dyz 14 -0.230987 1 P dxx
8192
Vector 17 Occ=0.000000D+00 E= 6.973990D-01
8193
MO Center= 7.3D-15, 4.1D-15, 3.6D-16, r^2= 8.9D-01
8194
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8195
----- ------------ --------------- ----- ------------ ---------------
8196
14 0.950529 1 P dxx 17 -0.734787 1 P dyy
8197
19 -0.215742 1 P dzz
8199
Vector 18 Occ=0.000000D+00 E= 6.973990D-01
8200
MO Center= 4.9D-15, 8.0D-15, 4.8D-15, r^2= 8.9D-01
8201
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8202
----- ------------ --------------- ----- ------------ ---------------
8203
15 0.986576 1 P dxy 19 -0.761653 1 P dzz
8204
17 0.555073 1 P dyy 16 0.396833 1 P dxz
8207
Vector 19 Occ=0.000000D+00 E= 3.204363D+00
8208
MO Center= 8.4D-17, 1.2D-16, 7.7D-17, r^2= 7.8D-01
8209
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8210
----- ------------ --------------- ----- ------------ ---------------
8211
3 5.846891 1 P s 14 2.590805 1 P dxx
8212
17 2.590805 1 P dyy 19 2.590805 1 P dzz
8213
2 0.600604 1 P s 1 0.190652 1 P s
8216
DFT Final Beta Molecular Orbital Analysis
8217
-----------------------------------------
8219
Vector 1 Occ=1.000000D+00 E=-8.239694D+01
8220
MO Center= 1.2D-18, -4.3D-19, -1.4D-18, r^2= 4.0D-03
8221
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8222
----- ------------ --------------- ----- ------------ ---------------
8225
Vector 2 Occ=1.000000D+00 E=-7.969377D+00
8226
MO Center= -7.6D-18, -3.8D-17, 1.5D-16, r^2= 8.5D-02
8227
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8228
----- ------------ --------------- ----- ------------ ---------------
8229
2 1.066631 1 P s 1 0.299824 1 P s
8232
Vector 3 Occ=1.000000D+00 E=-5.965009D+00
8233
MO Center= -3.0D-17, 4.3D-17, 3.1D-17, r^2= 8.0D-02
8234
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8235
----- ------------ --------------- ----- ------------ ---------------
8236
6 0.863382 1 P py 5 -0.493356 1 P px
8239
Vector 4 Occ=1.000000D+00 E=-5.965009D+00
8240
MO Center= 5.2D-17, 3.9D-17, -6.7D-17, r^2= 8.0D-02
8241
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8242
----- ------------ --------------- ----- ------------ ---------------
8243
7 0.913915 1 P pz 6 -0.322116 1 P py
8246
Vector 5 Occ=1.000000D+00 E=-5.965009D+00
8247
MO Center= 5.9D-18, -2.4D-17, -2.2D-17, r^2= 8.0D-02
8248
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8249
----- ------------ --------------- ----- ------------ ---------------
8250
5 0.834026 1 P px 6 0.405322 1 P py
8253
Vector 6 Occ=1.000000D+00 E=-6.254366D-01
8254
MO Center= 2.8D-14, 2.8D-14, 2.8D-14, r^2= 1.1D+00
8255
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8256
----- ------------ --------------- ----- ------------ ---------------
8257
3 0.916631 1 P s 2 0.358142 1 P s
8260
Vector 7 Occ=0.000000D+00 E= 2.770845D-02
8261
MO Center= 1.0D-16, 3.6D-15, 2.1D-15, r^2= 2.5D+00
8262
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8263
----- ------------ --------------- ----- ------------ ---------------
8264
8 0.433276 1 P px 11 -0.428978 1 P px
8265
9 -0.371292 1 P py 12 0.367608 1 P py
8268
Vector 8 Occ=0.000000D+00 E= 2.770845D-02
8269
MO Center= -1.6D-14, -2.0D-14, 1.3D-14, r^2= 2.5D+00
8270
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8271
----- ------------ --------------- ----- ------------ ---------------
8272
9 0.408762 1 P py 12 -0.404707 1 P py
8273
8 0.340514 1 P px 11 -0.337136 1 P px
8274
10 -0.207285 1 P pz 13 0.205228 1 P pz
8276
Vector 9 Occ=0.000000D+00 E= 2.770845D-02
8277
MO Center= -1.0D-14, -9.8D-15, -4.1D-14, r^2= 2.5D+00
8278
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8279
----- ------------ --------------- ----- ------------ ---------------
8280
10 0.531619 1 P pz 13 -0.526345 1 P pz
8283
Vector 10 Occ=0.000000D+00 E= 3.848781D-01
8284
MO Center= -5.9D-15, 1.1D-14, 1.1D-15, r^2= 3.9D+00
8285
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8286
----- ------------ --------------- ----- ------------ ---------------
8287
9 0.976171 1 P py 12 0.922318 1 P py
8288
8 -0.743970 1 P px 11 -0.702927 1 P px
8289
6 -0.231978 1 P py 5 0.176798 1 P px
8291
Vector 11 Occ=0.000000D+00 E= 3.848781D-01
8292
MO Center= 6.9D-14, 5.0D-14, -3.3D-14, r^2= 3.9D+00
8293
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8294
----- ------------ --------------- ----- ------------ ---------------
8295
8 0.914467 1 P px 11 0.864018 1 P px
8296
9 0.668298 1 P py 12 0.631429 1 P py
8297
10 -0.476418 1 P pz 13 -0.450135 1 P pz
8298
5 -0.217315 1 P px 6 -0.158815 1 P py
8300
Vector 12 Occ=0.000000D+00 E= 3.848781D-01
8301
MO Center= 4.4D-14, 4.2D-14, 1.4D-13, r^2= 3.9D+00
8302
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8303
----- ------------ --------------- ----- ------------ ---------------
8304
10 1.131117 1 P pz 13 1.068716 1 P pz
8305
8 0.346561 1 P px 9 0.332136 1 P py
8306
11 0.327442 1 P px 12 0.313813 1 P py
8309
Vector 13 Occ=0.000000D+00 E= 4.226827D-01
8310
MO Center= -9.7D-14, -9.5D-14, -9.9D-14, r^2= 3.1D+00
8311
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8312
----- ------------ --------------- ----- ------------ ---------------
8313
4 1.857240 1 P s 3 1.585057 1 P s
8315
Vector 14 Occ=0.000000D+00 E= 9.602276D-01
8316
MO Center= -2.4D-15, -3.7D-15, -1.4D-15, r^2= 8.9D-01
8317
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8318
----- ------------ --------------- ----- ------------ ---------------
8319
15 1.513028 1 P dxy 16 0.740806 1 P dxz
8320
18 -0.388274 1 P dyz
8322
Vector 15 Occ=0.000000D+00 E= 9.602276D-01
8323
MO Center= -2.9D-15, 9.8D-16, -2.9D-15, r^2= 8.9D-01
8324
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8325
----- ------------ --------------- ----- ------------ ---------------
8326
16 1.332165 1 P dxz 15 -0.807170 1 P dxy
8327
18 -0.681273 1 P dyz 14 0.190211 1 P dxx
8329
Vector 16 Occ=0.000000D+00 E= 9.602276D-01
8330
MO Center= -3.0D-15, -2.9D-15, -1.8D-15, r^2= 8.9D-01
8331
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8332
----- ------------ --------------- ----- ------------ ---------------
8333
18 1.399878 1 P dyz 16 0.584765 1 P dxz
8334
14 0.453465 1 P dxx 17 -0.357364 1 P dyy
8336
Vector 17 Occ=0.000000D+00 E= 9.602276D-01
8337
MO Center= -2.6D-15, -4.3D-15, -9.3D-16, r^2= 8.9D-01
8338
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8339
----- ------------ --------------- ----- ------------ ---------------
8340
14 0.782626 1 P dxx 17 -0.698464 1 P dyy
8341
18 -0.650610 1 P dyz 16 -0.573413 1 P dxz
8344
Vector 18 Occ=0.000000D+00 E= 9.602276D-01
8345
MO Center= -1.1D-15, -2.0D-15, -5.4D-15, r^2= 8.9D-01
8346
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8347
----- ------------ --------------- ----- ------------ ---------------
8348
19 0.987454 1 P dzz 17 -0.609810 1 P dyy
8349
14 -0.377644 1 P dxx
8351
Vector 19 Occ=0.000000D+00 E= 3.371929D+00
8352
MO Center= 5.3D-16, 4.9D-16, 5.2D-16, r^2= 7.9D-01
8353
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8354
----- ------------ --------------- ----- ------------ ---------------
8355
3 5.823137 1 P s 14 2.589958 1 P dxx
8356
17 2.589958 1 P dyy 19 2.589958 1 P dzz
8357
2 0.592615 1 P s 1 0.188384 1 P s
8360
alpha - beta orbital overlaps
8361
-----------------------------
8364
alpha 1 2 3 4 5 6 7 8 9 10
8365
beta 1 2 5 3 4 6 7 9 7 11
8366
overlap 1.000 1.000 0.916 0.850 0.904 1.000 0.717 0.841 0.629 0.758
8369
alpha 11 12 13 14 15 16 17 18 19
8370
beta 10 12 13 16 15 14 17 18 19
8371
overlap 0.771 0.923 1.000 0.695 0.918 0.742 0.815 0.805 1.000
8373
--------------------------
8374
Expectation value of S2:
8375
--------------------------
8376
<S2> = 3.7510 (Exact = 3.7500)
8379
Task times cpu: 9.7s wall: 9.7s
8391
int_init: cando_txs set to always be F
8392
Caching 1-el integrals
8396
SCF calculation type: DFT
8397
Wavefunction type: spin polarized.
8399
No. of electrons : 15
8403
Spin multiplicity: 4
8404
Use of symmetry is: off; symmetry adaption is: off
8405
Maximum number of iterations: 30
8406
AO basis - number of functions: 19
8408
Convergence on energy requested: 1.00D-06
8409
Convergence on density requested: 1.00D-05
8410
Convergence on gradient requested: 5.00D-04
8414
M11-L gradient correction 1.000
8418
Grid used for XC integration: medium
8419
Radial quadrature: Mura-Knowles
8420
Angular quadrature: Lebedev.
8421
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
8422
--- ---------- --------- --------- ---------
8425
Number of quadrature shells: 88
8426
Spatial weights used: Erf1
8428
Convergence Information
8429
-----------------------
8430
Convergence aids based upon iterative change in
8431
total energy or number of iterations.
8432
Levelshifting, if invoked, occurs when the
8433
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
8434
DIIS, if invoked, will attempt to extrapolate
8435
using up to (NFOCK): 10 stored Fock matrices.
8437
Damping( 0%) Levelshifting(0.5) DIIS
8438
--------------- ------------------- ---------------
8439
dE on: start ASAP start
8440
dE off: 2 iters 30 iters 30 iters
8443
Screening Tolerance Information
8444
-------------------------------
8445
Density screening/tol_rho: 1.00D-10
8446
AO Gaussian exp screening on grid/accAOfunc: 14
8447
CD Gaussian exp screening on grid/accCDfunc: 20
8448
XC Gaussian exp screening on grid/accXCfunc: 20
8449
Schwarz screening/accCoul: 1.00D-08
8452
Superposition of Atomic Density Guess
8453
-------------------------------------
8455
Sum of atomic energies: -340.59105084
8457
Non-variational initial energy
8458
------------------------------
8460
Total energy = -340.302856
8461
1-e energy = -471.084403
8462
2-e energy = 130.781547
8466
Time after variat. SCF: 123.4
8467
Time prior to 1st pass: 123.4
8469
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
8470
Record size in doubles = 12289 No. of grid_pts per rec = 3070
8471
Max. records in memory = 20 Max. recs in file = 56134
8474
Memory utilization after 1st SCF pass:
8475
Heap Space remaining (MW): 12.86 12860840
8476
Stack Space remaining (MW): 13.11 13106944
8478
convergence iter energy DeltaE RMS-Dens Diis-err time
8479
---------------- ----- ----------------- --------- --------- --------- ------
8480
d= 0,ls=0.0,diis 1 -341.2020876831 -3.41D+02 3.57D-02 1.02D-01 124.8
8483
d= 0,ls=0.0,diis 2 -341.2123680549 -1.03D-02 2.25D-02 1.72D-02 126.1
8485
d= 0,ls=0.0,diis 3 -341.2210481962 -8.68D-03 1.56D-02 5.70D-03 127.5
8487
d= 0,ls=0.0,diis 4 -341.2212581316 -2.10D-04 7.74D-03 4.91D-03 128.9
8489
d= 0,ls=0.0,diis 5 -341.2245389025 -3.28D-03 1.61D-04 7.97D-07 130.2
8491
d= 0,ls=0.0,diis 6 -341.2245389889 -8.64D-08 5.66D-05 2.48D-07 131.6
8493
d= 0,ls=0.0,diis 7 -341.2245391585 -1.70D-07 1.73D-06 2.10D-10 133.0
8497
Total DFT energy = -341.224539158465
8498
One electron energy = -471.430243986577
8499
Coulomb energy = 153.379545822734
8500
Exchange-Corr. energy = -23.173840994621
8501
Nuclear repulsion energy = 0.000000000000
8503
Numeric. integr. density = 14.999999986194
8505
Total iterative time = 9.6s
8509
DFT Final Alpha Molecular Orbital Analysis
8510
------------------------------------------
8512
Vector 1 Occ=1.000000D+00 E=-7.747687D+01
8513
MO Center= -2.2D-18, 2.4D-19, -3.1D-18, r^2= 4.1D-03
8514
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8515
----- ------------ --------------- ----- ------------ ---------------
8518
Vector 2 Occ=1.000000D+00 E=-6.824947D+00
8519
MO Center= -4.7D-17, 2.9D-17, -5.2D-17, r^2= 8.7D-02
8520
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8521
----- ------------ --------------- ----- ------------ ---------------
8522
2 1.058921 1 P s 1 0.299862 1 P s
8525
Vector 3 Occ=1.000000D+00 E=-4.679566D+00
8526
MO Center= 4.2D-18, 3.5D-17, -1.7D-17, r^2= 8.4D-02
8527
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8528
----- ------------ --------------- ----- ------------ ---------------
8529
6 0.778747 1 P py 7 -0.573033 1 P pz
8532
Vector 4 Occ=1.000000D+00 E=-4.679566D+00
8533
MO Center= -1.5D-17, 3.1D-18, 5.8D-17, r^2= 8.4D-02
8534
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8535
----- ------------ --------------- ----- ------------ ---------------
8536
5 0.910179 1 P px 7 -0.399513 1 P pz
8538
Vector 5 Occ=1.000000D+00 E=-4.679566D+00
8539
MO Center= 1.9D-17, 2.6D-17, 3.9D-17, r^2= 8.4D-02
8540
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8541
----- ------------ --------------- ----- ------------ ---------------
8542
7 0.707523 1 P pz 6 0.617730 1 P py
8545
Vector 6 Occ=1.000000D+00 E=-5.355720D-01
8546
MO Center= -2.9D-16, -3.1D-16, 1.1D-16, r^2= 1.1D+00
8547
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8548
----- ------------ --------------- ----- ------------ ---------------
8549
3 0.778715 1 P s 2 0.353925 1 P s
8552
Vector 7 Occ=1.000000D+00 E=-2.088375D-01
8553
MO Center= 2.2D-17, 6.8D-17, 1.5D-16, r^2= 1.9D+00
8554
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8555
----- ------------ --------------- ----- ------------ ---------------
8556
8 0.732436 1 P px 11 -0.394588 1 P px
8559
Vector 8 Occ=1.000000D+00 E=-2.088375D-01
8560
MO Center= 1.2D-16, 2.1D-16, -2.5D-16, r^2= 1.9D+00
8561
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8562
----- ------------ --------------- ----- ------------ ---------------
8563
10 0.569440 1 P pz 9 -0.461740 1 P py
8564
13 -0.306777 1 P pz 12 0.248755 1 P py
8565
7 -0.204835 1 P pz 6 0.166094 1 P py
8567
Vector 9 Occ=1.000000D+00 E=-2.088375D-01
8568
MO Center= -9.9D-18, 2.9D-16, 2.9D-16, r^2= 1.9D+00
8569
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8570
----- ------------ --------------- ----- ------------ ---------------
8571
9 0.574309 1 P py 10 0.461314 1 P pz
8572
12 -0.309400 1 P py 13 -0.248525 1 P pz
8573
6 -0.206587 1 P py 7 -0.165941 1 P pz
8575
Vector 10 Occ=0.000000D+00 E= 1.548197D-01
8576
MO Center= 1.6D-14, -2.1D-16, 4.4D-17, r^2= 4.4D+00
8577
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8578
----- ------------ --------------- ----- ------------ ---------------
8579
11 1.228636 1 P px 8 1.136771 1 P px
8582
Vector 11 Occ=0.000000D+00 E= 1.548197D-01
8583
MO Center= 1.1D-16, 6.1D-16, -2.1D-16, r^2= 4.4D+00
8584
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8585
----- ------------ --------------- ----- ------------ ---------------
8586
12 1.168196 1 P py 9 1.080849 1 P py
8587
13 -0.380929 1 P pz 10 -0.352447 1 P pz
8590
Vector 12 Occ=0.000000D+00 E= 1.548197D-01
8591
MO Center= 2.4D-16, 5.5D-15, 1.6D-14, r^2= 4.4D+00
8592
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8593
----- ------------ --------------- ----- ------------ ---------------
8594
13 1.168094 1 P pz 10 1.080756 1 P pz
8595
12 0.380936 1 P py 9 0.352453 1 P py
8598
Vector 13 Occ=0.000000D+00 E= 1.648716D-01
8599
MO Center= -1.7D-14, -5.9D-15, -1.6D-14, r^2= 3.1D+00
8600
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8601
----- ------------ --------------- ----- ------------ ---------------
8602
4 1.861795 1 P s 3 1.522243 1 P s
8604
Vector 14 Occ=0.000000D+00 E= 5.045918D-01
8605
MO Center= -8.3D-17, 1.7D-16, -4.0D-16, r^2= 8.9D-01
8606
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8607
----- ------------ --------------- ----- ------------ ---------------
8608
18 1.121132 1 P dyz 15 0.959051 1 P dxy
8609
16 -0.901418 1 P dxz
8611
Vector 15 Occ=0.000000D+00 E= 5.045918D-01
8612
MO Center= -6.0D-17, -7.9D-17, -1.2D-17, r^2= 8.9D-01
8613
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8614
----- ------------ --------------- ----- ------------ ---------------
8615
18 1.287448 1 P dyz 15 -1.053844 1 P dxy
8618
Vector 16 Occ=0.000000D+00 E= 5.045918D-01
8619
MO Center= -6.6D-17, 3.9D-17, 6.7D-17, r^2= 8.9D-01
8620
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8621
----- ------------ --------------- ----- ------------ ---------------
8622
16 1.393695 1 P dxz 15 0.938915 1 P dxy
8623
18 0.289736 1 P dyz 17 0.174607 1 P dyy
8625
Vector 17 Occ=0.000000D+00 E= 5.045918D-01
8626
MO Center= -9.4D-17, 7.4D-17, -1.8D-16, r^2= 8.9D-01
8627
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8628
----- ------------ --------------- ----- ------------ ---------------
8629
19 0.986261 1 P dzz 17 -0.606840 1 P dyy
8630
14 -0.379421 1 P dxx
8632
Vector 18 Occ=0.000000D+00 E= 5.045918D-01
8633
MO Center= -2.0D-16, 1.2D-16, -6.3D-17, r^2= 8.9D-01
8634
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8635
----- ------------ --------------- ----- ------------ ---------------
8636
14 0.917118 1 P dxx 17 -0.770737 1 P dyy
8639
Vector 19 Occ=0.000000D+00 E= 3.072877D+00
8640
MO Center= -1.0D-18, -3.2D-17, 6.9D-19, r^2= 7.7D-01
8641
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8642
----- ------------ --------------- ----- ------------ ---------------
8643
3 5.861609 1 P s 14 2.590680 1 P dxx
8644
17 2.590680 1 P dyy 19 2.590680 1 P dzz
8645
2 0.608868 1 P s 1 0.194580 1 P s
8648
DFT Final Beta Molecular Orbital Analysis
8649
-----------------------------------------
8651
Vector 1 Occ=1.000000D+00 E=-7.747153D+01
8652
MO Center= 3.3D-18, -4.9D-19, 2.7D-20, r^2= 4.1D-03
8653
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8654
----- ------------ --------------- ----- ------------ ---------------
8657
Vector 2 Occ=1.000000D+00 E=-6.808363D+00
8658
MO Center= -4.2D-17, -6.1D-17, 7.4D-17, r^2= 8.7D-02
8659
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8660
----- ------------ --------------- ----- ------------ ---------------
8661
2 1.059671 1 P s 1 0.300133 1 P s
8664
Vector 3 Occ=1.000000D+00 E=-4.656976D+00
8665
MO Center= 9.0D-18, 3.9D-17, -3.8D-17, r^2= 8.3D-02
8666
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8667
----- ------------ --------------- ----- ------------ ---------------
8668
7 0.629574 1 P pz 5 0.544696 1 P px
8671
Vector 4 Occ=1.000000D+00 E=-4.656976D+00
8672
MO Center= 3.2D-17, 9.4D-18, 3.1D-17, r^2= 8.3D-02
8673
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8674
----- ------------ --------------- ----- ------------ ---------------
8675
5 0.832405 1 P px 7 -0.436130 1 P pz
8678
Vector 5 Occ=1.000000D+00 E=-4.656976D+00
8679
MO Center= 1.7D-18, 6.7D-17, -6.8D-17, r^2= 8.3D-02
8680
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8681
----- ------------ --------------- ----- ------------ ---------------
8682
6 0.765227 1 P py 7 -0.635625 1 P pz
8684
Vector 6 Occ=1.000000D+00 E=-4.331189D-01
8685
MO Center= 1.1D-15, 9.1D-16, 6.5D-16, r^2= 1.2D+00
8686
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8687
----- ------------ --------------- ----- ------------ ---------------
8688
3 0.769450 1 P s 4 -0.469389 1 P s
8691
Vector 7 Occ=0.000000D+00 E=-1.102218D-01
8692
MO Center= -9.7D-16, 4.0D-16, 2.1D-16, r^2= 2.3D+00
8693
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8694
----- ------------ --------------- ----- ------------ ---------------
8695
8 0.591447 1 P px 11 -0.512459 1 P px
8698
Vector 8 Occ=0.000000D+00 E=-1.102218D-01
8699
MO Center= -2.9D-17, 2.3D-16, -6.8D-16, r^2= 2.3D+00
8700
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8701
----- ------------ --------------- ----- ------------ ---------------
8702
10 0.599294 1 P pz 13 -0.519259 1 P pz
8705
Vector 9 Occ=0.000000D+00 E=-1.102218D-01
8706
MO Center= -3.0D-17, -7.7D-16, 1.8D-16, r^2= 2.3D+00
8707
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8708
----- ------------ --------------- ----- ------------ ---------------
8709
9 0.601440 1 P py 12 -0.521118 1 P py
8712
Vector 10 Occ=0.000000D+00 E= 2.694772D-01
8713
MO Center= 2.2D-14, -3.6D-15, -2.3D-15, r^2= 4.0D+00
8714
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8715
----- ------------ --------------- ----- ------------ ---------------
8716
8 1.186803 1 P px 11 1.155601 1 P px
8717
5 -0.302842 1 P px 9 -0.198637 1 P py
8720
Vector 11 Occ=0.000000D+00 E= 2.694772D-01
8721
MO Center= 1.1D-15, 1.2D-14, -1.1D-14, r^2= 4.0D+00
8722
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8723
----- ------------ --------------- ----- ------------ ---------------
8724
9 0.905606 1 P py 12 0.881797 1 P py
8725
10 -0.800184 1 P pz 13 -0.779146 1 P pz
8726
6 -0.231088 1 P py 7 0.204187 1 P pz
8728
Vector 12 Occ=0.000000D+00 E= 2.694772D-01
8729
MO Center= 5.8D-15, 1.9D-14, 2.2D-14, r^2= 4.0D+00
8730
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8731
----- ------------ --------------- ----- ------------ ---------------
8732
10 0.898701 1 P pz 13 0.875073 1 P pz
8733
9 0.777825 1 P py 12 0.757376 1 P py
8734
7 -0.229326 1 P pz 8 0.227852 1 P px
8735
11 0.221861 1 P px 6 -0.198482 1 P py
8737
Vector 13 Occ=0.000000D+00 E= 2.930697D-01
8738
MO Center= -2.8D-14, -2.8D-14, -8.4D-15, r^2= 3.0D+00
8739
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8740
----- ------------ --------------- ----- ------------ ---------------
8741
4 1.832295 1 P s 3 1.595140 1 P s
8743
Vector 14 Occ=0.000000D+00 E= 7.674355D-01
8744
MO Center= -5.7D-16, 2.6D-16, -1.4D-16, r^2= 8.9D-01
8745
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8746
----- ------------ --------------- ----- ------------ ---------------
8747
16 1.134079 1 P dxz 15 1.003050 1 P dxy
8748
18 -0.837773 1 P dyz
8750
Vector 15 Occ=0.000000D+00 E= 7.674355D-01
8751
MO Center= -4.0D-16, 1.7D-16, -1.3D-16, r^2= 8.9D-01
8752
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8753
----- ------------ --------------- ----- ------------ ---------------
8754
15 1.323263 1 P dxy 16 -1.112852 1 P dxz
8756
Vector 16 Occ=0.000000D+00 E= 7.674355D-01
8757
MO Center= -1.8D-16, -9.2D-17, -2.4D-16, r^2= 8.9D-01
8758
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8759
----- ------------ --------------- ----- ------------ ---------------
8760
18 1.512926 1 P dyz 16 0.689315 1 P dxz
8763
Vector 17 Occ=0.000000D+00 E= 7.674355D-01
8764
MO Center= -5.4D-19, 1.1D-16, -2.8D-16, r^2= 8.9D-01
8765
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8766
----- ------------ --------------- ----- ------------ ---------------
8767
14 0.987364 1 P dxx 19 -0.625548 1 P dzz
8768
17 -0.361816 1 P dyy
8770
Vector 18 Occ=0.000000D+00 E= 7.674355D-01
8771
MO Center= -1.8D-17, -4.4D-17, -1.7D-16, r^2= 8.9D-01
8772
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8773
----- ------------ --------------- ----- ------------ ---------------
8774
17 0.931966 1 P dyy 19 -0.778298 1 P dzz
8775
14 -0.153668 1 P dxx
8777
Vector 19 Occ=0.000000D+00 E= 3.286608D+00
8778
MO Center= 6.2D-17, 4.8D-17, 9.4D-18, r^2= 7.7D-01
8779
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8780
----- ------------ --------------- ----- ------------ ---------------
8781
3 5.843276 1 P s 14 2.590321 1 P dxx
8782
17 2.590321 1 P dyy 19 2.590321 1 P dzz
8783
2 0.602039 1 P s 1 0.192713 1 P s
8786
alpha - beta orbital overlaps
8787
-----------------------------
8790
alpha 1 2 3 4 5 6 7 8 9 10
8791
beta 1 2 5 4 3 6 7 8 9 10
8792
overlap 1.000 1.000 0.978 0.949 0.970 0.997 0.943 0.759 0.762 0.976
8795
alpha 11 12 13 14 15 16 17 18 19
8796
beta 11 12 13 15 15 14 18 17 19
8797
overlap 0.911 0.902 0.997 0.789 0.603 0.757 0.848 0.857 1.000
8799
--------------------------
8800
Expectation value of S2:
8801
--------------------------
8802
<S2> = 3.7557 (Exact = 3.7500)
8805
Task times cpu: 9.7s wall: 9.7s
8817
int_init: cando_txs set to always be F
8818
Caching 1-el integrals
8822
SCF calculation type: DFT
8823
Wavefunction type: spin polarized.
8825
No. of electrons : 15
8829
Spin multiplicity: 4
8830
Use of symmetry is: off; symmetry adaption is: off
8831
Maximum number of iterations: 30
8832
This is a Direct SCF calculation.
8833
AO basis - number of functions: 19
8835
Convergence on energy requested: 1.00D-06
8836
Convergence on density requested: 1.00D-05
8837
Convergence on gradient requested: 5.00D-04
8841
Hartree-Fock (Exact) Exchange 1.000
8842
LC-wPBE(h)Exchange Functional 1.000
8844
Range-Separation Parameters
8845
---------------------------
8853
Grid used for XC integration: medium
8854
Radial quadrature: Mura-Knowles
8855
Angular quadrature: Lebedev.
8856
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
8857
--- ---------- --------- --------- ---------
8860
Number of quadrature shells: 88
8861
Spatial weights used: Erf1
8863
Convergence Information
8864
-----------------------
8865
Convergence aids based upon iterative change in
8866
total energy or number of iterations.
8867
Levelshifting, if invoked, occurs when the
8868
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
8869
DIIS, if invoked, will attempt to extrapolate
8870
using up to (NFOCK): 10 stored Fock matrices.
8872
Damping( 0%) Levelshifting(0.5) DIIS
8873
--------------- ------------------- ---------------
8874
dE on: start ASAP start
8875
dE off: 2 iters 30 iters 30 iters
8878
Screening Tolerance Information
8879
-------------------------------
8880
Density screening/tol_rho: 1.00D-10
8881
AO Gaussian exp screening on grid/accAOfunc: 14
8882
CD Gaussian exp screening on grid/accCDfunc: 20
8883
XC Gaussian exp screening on grid/accXCfunc: 20
8884
Schwarz screening/accCoul: 1.00D-08
8887
Superposition of Atomic Density Guess
8888
-------------------------------------
8890
Sum of atomic energies: -340.59105084
8892
Non-variational initial energy
8893
------------------------------
8895
Total energy = -340.302856
8896
1-e energy = -471.084403
8897
2-e energy = 130.781547
8901
Time after variat. SCF: 133.1
8902
Time prior to 1st pass: 133.1
8904
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
8905
Record size in doubles = 12289 No. of grid_pts per rec = 3070
8906
Max. records in memory = 20 Max. recs in file = 56134
8909
Memory utilization after 1st SCF pass:
8910
Heap Space remaining (MW): 12.86 12860840
8911
Stack Space remaining (MW): 13.11 13106944
8913
convergence iter energy DeltaE RMS-Dens Diis-err time
8914
---------------- ----- ----------------- --------- --------- --------- ------
8915
d= 0,ls=0.0,diis 1 -340.5398069879 -3.41D+02 1.69D-02 4.44D-02 134.2
8918
d= 0,ls=0.0,diis 2 -340.5575957490 -1.78D-02 2.74D-03 6.03D-04 135.4
8920
d= 0,ls=0.0,diis 3 -340.5581404991 -5.45D-04 7.71D-04 4.36D-05 136.5
8922
d= 0,ls=0.0,diis 4 -340.5581868342 -4.63D-05 1.59D-04 2.13D-06 137.6
8924
d= 0,ls=0.0,diis 5 -340.5581918533 -5.02D-06 9.18D-05 2.69D-07 138.7
8926
d= 0,ls=0.0,diis 6 -340.5581924994 -6.46D-07 7.51D-06 2.87D-09 139.8
8930
Total DFT energy = -340.558192499418
8931
One electron energy = -471.188722030327
8932
Coulomb energy = 153.077266411880
8933
Exchange-Corr. energy = -22.446736880971
8934
Nuclear repulsion energy = 0.000000000000
8936
Numeric. integr. density = 14.999999989073
8938
Total iterative time = 6.8s
8942
DFT Final Alpha Molecular Orbital Analysis
8943
------------------------------------------
8945
Vector 1 Occ=1.000000D+00 E=-7.653380D+01
8946
MO Center= 1.2D-19, -7.3D-19, 1.8D-18, r^2= 4.1D-03
8947
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8948
----- ------------ --------------- ----- ------------ ---------------
8951
Vector 2 Occ=1.000000D+00 E=-6.474902D+00
8952
MO Center= 6.2D-17, -1.4D-16, 3.2D-17, r^2= 9.1D-02
8953
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8954
----- ------------ --------------- ----- ------------ ---------------
8955
2 1.041174 1 P s 1 0.297437 1 P s
8957
Vector 3 Occ=1.000000D+00 E=-4.697062D+00
8958
MO Center= 5.4D-18, 1.5D-17, 3.6D-17, r^2= 8.4D-02
8959
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8960
----- ------------ --------------- ----- ------------ ---------------
8961
5 0.836850 1 P px 6 0.533961 1 P py
8963
Vector 4 Occ=1.000000D+00 E=-4.697062D+00
8964
MO Center= -8.4D-18, 1.8D-17, 2.6D-18, r^2= 8.4D-02
8965
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8966
----- ------------ --------------- ----- ------------ ---------------
8967
7 0.902185 1 P pz 6 0.318342 1 P py
8970
Vector 5 Occ=1.000000D+00 E=-4.697062D+00
8971
MO Center= -8.3D-17, 9.8D-17, -6.2D-17, r^2= 8.4D-02
8972
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8973
----- ------------ --------------- ----- ------------ ---------------
8974
6 0.776613 1 P py 5 -0.463641 1 P px
8977
Vector 6 Occ=1.000000D+00 E=-6.834353D-01
8978
MO Center= -1.4D-16, -2.6D-16, 6.0D-17, r^2= 1.2D+00
8979
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8980
----- ------------ --------------- ----- ------------ ---------------
8981
3 0.582062 1 P s 4 -0.475517 1 P s
8984
Vector 7 Occ=1.000000D+00 E=-3.358476D-01
8985
MO Center= -2.1D-17, -6.8D-17, 5.6D-17, r^2= 1.8D+00
8986
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8987
----- ------------ --------------- ----- ------------ ---------------
8988
8 0.643721 1 P px 10 0.426268 1 P pz
8989
11 -0.294933 1 P px 5 -0.227846 1 P px
8990
13 -0.195303 1 P pz 7 -0.150878 1 P pz
8992
Vector 8 Occ=1.000000D+00 E=-3.358476D-01
8993
MO Center= 2.3D-16, -7.8D-17, -2.5D-16, r^2= 1.8D+00
8994
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8995
----- ------------ --------------- ----- ------------ ---------------
8996
10 0.640596 1 P pz 8 -0.431810 1 P px
8997
13 -0.293501 1 P pz 7 -0.226740 1 P pz
8998
11 0.197841 1 P px 5 0.152840 1 P px
9000
Vector 9 Occ=1.000000D+00 E=-3.358476D-01
9001
MO Center= -2.9D-16, 3.0D-16, 5.4D-17, r^2= 1.8D+00
9002
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9003
----- ------------ --------------- ----- ------------ ---------------
9004
9 0.769115 1 P py 12 -0.352384 1 P py
9007
Vector 10 Occ=0.000000D+00 E= 3.155676D-01
9008
MO Center= 7.0D-15, -9.1D-17, -2.7D-16, r^2= 4.5D+00
9009
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9010
----- ------------ --------------- ----- ------------ ---------------
9011
11 1.241292 1 P px 8 1.111023 1 P px
9014
Vector 11 Occ=0.000000D+00 E= 3.155676D-01
9015
MO Center= -1.8D-17, -8.5D-17, 1.3D-16, r^2= 4.5D+00
9016
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9017
----- ------------ --------------- ----- ------------ ---------------
9018
13 1.230845 1 P pz 10 1.101671 1 P pz
9019
7 -0.270862 1 P pz 12 0.160942 1 P py
9021
Vector 12 Occ=0.000000D+00 E= 3.155676D-01
9022
MO Center= -3.1D-16, 5.2D-16, -9.1D-17, r^2= 4.5D+00
9023
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9024
----- ------------ --------------- ----- ------------ ---------------
9025
12 1.230987 1 P py 9 1.101799 1 P py
9026
6 -0.270894 1 P py 13 -0.161114 1 P pz
9028
Vector 13 Occ=0.000000D+00 E= 3.659094D-01
9029
MO Center= -7.0D-15, -5.4D-16, -1.2D-16, r^2= 3.0D+00
9030
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9031
----- ------------ --------------- ----- ------------ ---------------
9032
4 1.830875 1 P s 3 1.511492 1 P s
9034
Vector 14 Occ=0.000000D+00 E= 7.318018D-01
9035
MO Center= -1.1D-16, -7.6D-17, 1.3D-16, r^2= 8.9D-01
9036
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9037
----- ------------ --------------- ----- ------------ ---------------
9038
17 0.998323 1 P dyy 14 -0.549299 1 P dxx
9039
19 -0.449024 1 P dzz
9041
Vector 15 Occ=0.000000D+00 E= 7.318018D-01
9042
MO Center= 1.2D-16, 3.1D-18, 1.6D-16, r^2= 8.9D-01
9043
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9044
----- ------------ --------------- ----- ------------ ---------------
9045
19 -0.893520 1 P dzz 14 0.835626 1 P dxx
9047
Vector 16 Occ=0.000000D+00 E= 7.318018D-01
9048
MO Center= 1.4D-17, 2.2D-16, 9.0D-17, r^2= 8.9D-01
9049
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9050
----- ------------ --------------- ----- ------------ ---------------
9053
Vector 17 Occ=0.000000D+00 E= 7.318018D-01
9054
MO Center= 5.9D-16, 6.1D-16, 1.7D-16, r^2= 8.9D-01
9055
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9056
----- ------------ --------------- ----- ------------ ---------------
9057
15 1.644008 1 P dxy 16 0.539658 1 P dxz
9059
Vector 18 Occ=0.000000D+00 E= 7.318018D-01
9060
MO Center= 4.0D-16, -5.4D-18, 2.6D-17, r^2= 8.9D-01
9061
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9062
----- ------------ --------------- ----- ------------ ---------------
9063
16 1.643876 1 P dxz 15 -0.542396 1 P dxy
9065
Vector 19 Occ=0.000000D+00 E= 3.316106D+00
9066
MO Center= 9.2D-17, -5.2D-17, 5.4D-17, r^2= 7.5D-01
9067
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9068
----- ------------ --------------- ----- ------------ ---------------
9069
3 5.889258 1 P s 14 2.590003 1 P dxx
9070
17 2.590003 1 P dyy 19 2.590003 1 P dzz
9071
2 0.633311 1 P s 1 0.204392 1 P s
9074
DFT Final Beta Molecular Orbital Analysis
9075
-----------------------------------------
9077
Vector 1 Occ=1.000000D+00 E=-7.652246D+01
9078
MO Center= 8.0D-19, -1.4D-18, -1.4D-18, r^2= 4.1D-03
9079
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9080
----- ------------ --------------- ----- ------------ ---------------
9083
Vector 2 Occ=1.000000D+00 E=-6.462459D+00
9084
MO Center= 1.1D-18, -1.5D-17, -8.0D-17, r^2= 9.1D-02
9085
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9086
----- ------------ --------------- ----- ------------ ---------------
9087
2 1.041679 1 P s 1 0.297525 1 P s
9089
Vector 3 Occ=1.000000D+00 E=-4.680269D+00
9090
MO Center= 3.8D-17, 4.7D-17, 8.4D-18, r^2= 8.3D-02
9091
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9092
----- ------------ --------------- ----- ------------ ---------------
9093
7 0.666775 1 P pz 5 0.598398 1 P px
9096
Vector 4 Occ=1.000000D+00 E=-4.680269D+00
9097
MO Center= -1.2D-16, -2.5D-17, 1.2D-16, r^2= 8.3D-02
9098
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9099
----- ------------ --------------- ----- ------------ ---------------
9100
5 0.723431 1 P px 7 -0.681936 1 P pz
9102
Vector 5 Occ=1.000000D+00 E=-4.680269D+00
9103
MO Center= 4.6D-17, -4.6D-18, -7.2D-18, r^2= 8.3D-02
9104
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9105
----- ------------ --------------- ----- ------------ ---------------
9106
6 0.894508 1 P py 5 -0.330879 1 P px
9109
Vector 6 Occ=1.000000D+00 E=-5.195810D-01
9110
MO Center= 3.7D-17, 1.6D-16, -2.6D-16, r^2= 1.2D+00
9111
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9112
----- ------------ --------------- ----- ------------ ---------------
9113
3 0.660024 1 P s 4 -0.467344 1 P s
9116
Vector 7 Occ=0.000000D+00 E= 2.020416D-02
9117
MO Center= -2.4D-17, -4.1D-17, -2.8D-17, r^2= 2.4D+00
9118
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9119
----- ------------ --------------- ----- ------------ ---------------
9120
8 0.432288 1 P px 11 -0.409126 1 P px
9121
10 0.374344 1 P pz 13 -0.354287 1 P pz
9124
Vector 8 Occ=0.000000D+00 E= 2.020416D-02
9125
MO Center= -3.0D-16, 7.1D-17, 3.8D-16, r^2= 2.4D+00
9126
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9127
----- ------------ --------------- ----- ------------ ---------------
9128
10 0.447548 1 P pz 13 -0.423569 1 P pz
9129
8 -0.369683 1 P px 11 0.349876 1 P px
9132
Vector 9 Occ=0.000000D+00 E= 2.020416D-02
9133
MO Center= -1.6D-16, -3.7D-16, -1.7D-17, r^2= 2.4D+00
9134
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9135
----- ------------ --------------- ----- ------------ ---------------
9136
9 0.568149 1 P py 12 -0.537708 1 P py
9139
Vector 10 Occ=0.000000D+00 E= 3.775428D-01
9140
MO Center= 6.3D-15, -2.0D-16, -4.1D-16, r^2= 3.9D+00
9141
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9142
----- ------------ --------------- ----- ------------ ---------------
9143
8 1.218836 1 P px 11 1.163331 1 P px
9146
Vector 11 Occ=0.000000D+00 E= 3.775428D-01
9147
MO Center= -2.1D-16, 1.9D-17, -1.4D-15, r^2= 3.9D+00
9148
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9149
----- ------------ --------------- ----- ------------ ---------------
9150
10 1.218341 1 P pz 13 1.162858 1 P pz
9153
Vector 12 Occ=0.000000D+00 E= 3.775428D-01
9154
MO Center= 1.6D-16, 4.5D-15, 7.0D-17, r^2= 3.9D+00
9155
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9156
----- ------------ --------------- ----- ------------ ---------------
9157
9 1.221174 1 P py 12 1.165562 1 P py
9160
Vector 13 Occ=0.000000D+00 E= 4.394661D-01
9161
MO Center= -6.3D-15, -3.9D-15, 1.9D-15, r^2= 3.0D+00
9162
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9163
----- ------------ --------------- ----- ------------ ---------------
9164
4 1.832984 1 P s 3 1.523402 1 P s
9166
Vector 14 Occ=0.000000D+00 E= 8.769897D-01
9167
MO Center= 3.9D-16, 4.1D-16, 4.6D-17, r^2= 8.9D-01
9168
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9169
----- ------------ --------------- ----- ------------ ---------------
9170
17 0.999031 1 P dyy 19 -0.537624 1 P dzz
9171
14 -0.461408 1 P dxx
9173
Vector 15 Occ=0.000000D+00 E= 8.769897D-01
9174
MO Center= 1.2D-16, -1.6D-17, 7.4D-17, r^2= 8.9D-01
9175
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9176
----- ------------ --------------- ----- ------------ ---------------
9177
14 0.887188 1 P dxx 19 -0.843185 1 P dzz
9179
Vector 16 Occ=0.000000D+00 E= 8.769897D-01
9180
MO Center= -8.7D-17, -2.9D-16, -4.2D-16, r^2= 8.9D-01
9181
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9182
----- ------------ --------------- ----- ------------ ---------------
9183
16 1.282419 1 P dxz 15 1.139645 1 P dxy
9184
18 -0.237932 1 P dyz
9186
Vector 17 Occ=0.000000D+00 E= 8.769897D-01
9187
MO Center= 1.0D-17, -1.6D-17, 8.2D-17, r^2= 8.9D-01
9188
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9189
----- ------------ --------------- ----- ------------ ---------------
9190
18 1.711938 1 P dyz 15 0.242604 1 P dxy
9192
Vector 18 Occ=0.000000D+00 E= 8.769897D-01
9193
MO Center= 1.0D-16, 9.4D-17, -7.3D-17, r^2= 8.9D-01
9194
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9195
----- ------------ --------------- ----- ------------ ---------------
9196
15 1.281543 1 P dxy 16 -1.159738 1 P dxz
9198
Vector 19 Occ=0.000000D+00 E= 3.383015D+00
9199
MO Center= 7.4D-17, 5.2D-17, -7.3D-17, r^2= 7.5D-01
9200
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9201
----- ------------ --------------- ----- ------------ ---------------
9202
3 5.877957 1 P s 14 2.590369 1 P dxx
9203
17 2.590369 1 P dyy 19 2.590369 1 P dzz
9204
2 0.629128 1 P s 1 0.203206 1 P s
9207
alpha - beta orbital overlaps
9208
-----------------------------
9211
alpha 1 2 3 4 5 6 7 8 9 10
9212
beta 1 2 3 4 5 6 7 8 9 10
9213
overlap 1.000 1.000 0.783 0.804 0.976 1.000 0.973 0.963 0.964 0.985
9216
alpha 11 12 13 14 15 16 17 18 19
9217
beta 11 12 13 14 15 17 16 18 19
9218
overlap 0.971 0.972 1.000 0.995 0.995 0.994 0.861 0.865 1.000
9220
--------------------------
9221
Expectation value of S2:
9222
--------------------------
9223
<S2> = 3.7502 (Exact = 3.7500)
9226
Task times cpu: 6.9s wall: 6.9s
9238
int_init: cando_txs set to always be F
9239
Caching 1-el integrals
9243
SCF calculation type: DFT
9244
Wavefunction type: spin polarized.
9246
No. of electrons : 15
9250
Spin multiplicity: 4
9251
Use of symmetry is: off; symmetry adaption is: off
9252
Maximum number of iterations: 30
9253
AO basis - number of functions: 19
9255
Convergence on energy requested: 1.00D-06
9256
Convergence on density requested: 1.00D-05
9257
Convergence on gradient requested: 5.00D-04
9261
VS98 Exchange Functional 1.000
9265
Grid used for XC integration: medium
9266
Radial quadrature: Mura-Knowles
9267
Angular quadrature: Lebedev.
9268
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
9269
--- ---------- --------- --------- ---------
9272
Number of quadrature shells: 88
9273
Spatial weights used: Erf1
9275
Convergence Information
9276
-----------------------
9277
Convergence aids based upon iterative change in
9278
total energy or number of iterations.
9279
Levelshifting, if invoked, occurs when the
9280
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
9281
DIIS, if invoked, will attempt to extrapolate
9282
using up to (NFOCK): 10 stored Fock matrices.
9284
Damping( 0%) Levelshifting(0.5) DIIS
9285
--------------- ------------------- ---------------
9286
dE on: start ASAP start
9287
dE off: 2 iters 30 iters 30 iters
9290
Screening Tolerance Information
9291
-------------------------------
9292
Density screening/tol_rho: 1.00D-10
9293
AO Gaussian exp screening on grid/accAOfunc: 14
9294
CD Gaussian exp screening on grid/accCDfunc: 20
9295
XC Gaussian exp screening on grid/accXCfunc: 20
9296
Schwarz screening/accCoul: 1.00D-08
9299
Superposition of Atomic Density Guess
9300
-------------------------------------
9302
Sum of atomic energies: -340.59105084
9304
Non-variational initial energy
9305
------------------------------
9307
Total energy = -340.302856
9308
1-e energy = -471.084403
9309
2-e energy = 130.781547
9313
Time after variat. SCF: 139.9
9314
Time prior to 1st pass: 139.9
9316
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
9317
Record size in doubles = 12289 No. of grid_pts per rec = 3070
9318
Max. records in memory = 20 Max. recs in file = 56134
9321
Memory utilization after 1st SCF pass:
9322
Heap Space remaining (MW): 12.86 12860840
9323
Stack Space remaining (MW): 13.11 13106944
9325
convergence iter energy DeltaE RMS-Dens Diis-err time
9326
---------------- ----- ----------------- --------- --------- --------- ------
9327
d= 0,ls=0.0,diis 1 -340.6451914925 -3.41D+02 2.35D-02 6.21D-02 141.2
9330
d= 0,ls=0.0,diis 2 -340.6618295667 -1.66D-02 7.70D-03 2.73D-03 142.5
9332
d= 0,ls=0.0,diis 3 -340.6637261793 -1.90D-03 3.93D-03 6.75D-04 143.7
9334
d= 0,ls=0.0,diis 4 -340.6639851856 -2.59D-04 1.24D-03 1.72D-04 145.0
9336
d= 0,ls=0.0,diis 5 -340.6640771008 -9.19D-05 2.75D-05 2.91D-08 146.3
9338
d= 0,ls=0.0,diis 6 -340.6640772555 -1.55D-07 1.84D-06 3.19D-10 147.5
9342
Total DFT energy = -340.664077255456
9343
One electron energy = -471.248407265277
9344
Coulomb energy = 153.145073768690
9345
Exchange-Corr. energy = -22.560743758868
9346
Nuclear repulsion energy = 0.000000000000
9348
Numeric. integr. density = 14.999999989615
9350
Total iterative time = 7.6s
9354
DFT Final Alpha Molecular Orbital Analysis
9355
------------------------------------------
9357
Vector 1 Occ=1.000000D+00 E=-7.660247D+01
9358
MO Center= -3.3D-19, 3.4D-18, 3.0D-18, r^2= 4.1D-03
9359
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9360
----- ------------ --------------- ----- ------------ ---------------
9363
Vector 2 Occ=1.000000D+00 E=-6.418542D+00
9364
MO Center= 1.2D-17, 6.0D-17, -1.2D-16, r^2= 9.1D-02
9365
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9366
----- ------------ --------------- ----- ------------ ---------------
9367
2 1.040541 1 P s 1 0.298306 1 P s
9369
Vector 3 Occ=1.000000D+00 E=-4.634916D+00
9370
MO Center= 7.7D-18, -1.6D-17, 2.1D-17, r^2= 8.4D-02
9371
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9372
----- ------------ --------------- ----- ------------ ---------------
9373
5 0.890366 1 P px 7 0.442970 1 P pz
9375
Vector 4 Occ=1.000000D+00 E=-4.634916D+00
9376
MO Center= -3.0D-17, -7.4D-17, 1.5D-17, r^2= 8.4D-02
9377
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9378
----- ------------ --------------- ----- ------------ ---------------
9379
6 0.855365 1 P py 7 -0.459659 1 P pz
9382
Vector 5 Occ=1.000000D+00 E=-4.634916D+00
9383
MO Center= -4.3D-17, 1.1D-18, 3.9D-17, r^2= 8.4D-02
9384
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9385
----- ------------ --------------- ----- ------------ ---------------
9386
7 0.762671 1 P pz 6 0.507272 1 P py
9389
Vector 6 Occ=1.000000D+00 E=-5.408644D-01
9390
MO Center= -2.7D-16, -5.3D-16, 4.0D-17, r^2= 1.2D+00
9391
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9392
----- ------------ --------------- ----- ------------ ---------------
9393
3 0.601115 1 P s 4 -0.452819 1 P s
9396
Vector 7 Occ=1.000000D+00 E=-2.219616D-01
9397
MO Center= -5.2D-17, 1.4D-16, 1.7D-16, r^2= 1.8D+00
9398
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9399
----- ------------ --------------- ----- ------------ ---------------
9400
10 0.576843 1 P pz 9 0.514764 1 P py
9401
13 -0.255544 1 P pz 12 -0.228042 1 P py
9402
7 -0.204008 1 P pz 6 -0.182053 1 P py
9404
Vector 8 Occ=1.000000D+00 E=-2.219616D-01
9405
MO Center= 2.1D-16, 1.9D-16, 4.4D-17, r^2= 1.8D+00
9406
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9407
----- ------------ --------------- ----- ------------ ---------------
9408
9 0.554455 1 P py 10 -0.416781 1 P pz
9409
8 0.363245 1 P px 12 -0.245626 1 P py
9410
6 -0.196091 1 P py 13 0.184636 1 P pz
9413
Vector 9 Occ=1.000000D+00 E=-2.219616D-01
9414
MO Center= 1.0D-16, 8.1D-17, 8.4D-17, r^2= 1.8D+00
9415
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9416
----- ------------ --------------- ----- ------------ ---------------
9417
8 0.682483 1 P px 10 0.326526 1 P pz
9418
11 -0.302342 1 P px 5 -0.241369 1 P px
9421
Vector 10 Occ=0.000000D+00 E= 2.450241D-01
9422
MO Center= -4.4D-15, -9.6D-15, -5.1D-16, r^2= 4.5D+00
9423
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9424
----- ------------ --------------- ----- ------------ ---------------
9425
12 1.131809 1 P py 9 1.006275 1 P py
9426
11 0.514599 1 P px 8 0.457522 1 P px
9429
Vector 11 Occ=0.000000D+00 E= 2.450241D-01
9430
MO Center= -1.1D-16, 2.5D-16, 1.2D-15, r^2= 4.5D+00
9431
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9432
----- ------------ --------------- ----- ------------ ---------------
9433
13 1.225978 1 P pz 10 1.089999 1 P pz
9434
7 -0.267586 1 P pz 11 -0.204068 1 P px
9437
Vector 12 Occ=0.000000D+00 E= 2.450241D-01
9438
MO Center= 6.0D-15, -2.9D-15, 1.1D-15, r^2= 4.5D+00
9439
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9440
----- ------------ --------------- ----- ------------ ---------------
9441
11 1.113923 1 P px 8 0.990373 1 P px
9442
12 -0.513492 1 P py 9 -0.456539 1 P py
9443
5 -0.243129 1 P px 13 0.206836 1 P pz
9446
Vector 13 Occ=0.000000D+00 E= 2.693992D-01
9447
MO Center= -1.4D-15, 1.2D-14, -1.9D-15, r^2= 3.0D+00
9448
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9449
----- ------------ --------------- ----- ------------ ---------------
9450
4 1.836538 1 P s 3 1.535397 1 P s
9452
Vector 14 Occ=0.000000D+00 E= 6.095860D-01
9453
MO Center= 1.3D-17, 7.2D-17, 3.3D-16, r^2= 8.9D-01
9454
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9455
----- ------------ --------------- ----- ------------ ---------------
9456
16 1.639300 1 P dxz 15 0.519311 1 P dxy
9457
18 -0.182679 1 P dyz
9459
Vector 15 Occ=0.000000D+00 E= 6.095860D-01
9460
MO Center= 9.3D-18, 5.6D-17, 2.5D-16, r^2= 8.9D-01
9461
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9462
----- ------------ --------------- ----- ------------ ---------------
9465
Vector 16 Occ=0.000000D+00 E= 6.095860D-01
9466
MO Center= 7.1D-16, 8.9D-16, -3.3D-16, r^2= 8.9D-01
9467
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9468
----- ------------ --------------- ----- ------------ ---------------
9469
15 1.644519 1 P dxy 16 -0.528785 1 P dxz
9471
Vector 17 Occ=0.000000D+00 E= 6.095860D-01
9472
MO Center= 5.4D-18, 5.1D-16, 1.7D-16, r^2= 8.9D-01
9473
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9474
----- ------------ --------------- ----- ------------ ---------------
9475
17 0.973817 1 P dyy 19 -0.675709 1 P dzz
9476
14 -0.298107 1 P dxx
9478
Vector 18 Occ=0.000000D+00 E= 6.095860D-01
9479
MO Center= -3.4D-16, 2.3D-17, -1.9D-16, r^2= 8.9D-01
9480
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9481
----- ------------ --------------- ----- ------------ ---------------
9482
14 0.953679 1 P dxx 19 -0.734540 1 P dzz
9483
17 -0.219139 1 P dyy
9485
Vector 19 Occ=0.000000D+00 E= 3.266296D+00
9486
MO Center= 1.4D-17, -6.9D-17, -9.2D-19, r^2= 7.5D-01
9487
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9488
----- ------------ --------------- ----- ------------ ---------------
9489
3 5.881149 1 P s 14 2.590671 1 P dxx
9490
17 2.590671 1 P dyy 19 2.590671 1 P dzz
9491
2 0.632510 1 P s 1 0.204399 1 P s
9494
DFT Final Beta Molecular Orbital Analysis
9495
-----------------------------------------
9497
Vector 1 Occ=1.000000D+00 E=-7.658958D+01
9498
MO Center= 1.6D-18, 2.0D-18, 1.4D-19, r^2= 4.1D-03
9499
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9500
----- ------------ --------------- ----- ------------ ---------------
9503
Vector 2 Occ=1.000000D+00 E=-6.402246D+00
9504
MO Center= -6.6D-17, -1.1D-16, 7.7D-17, r^2= 9.1D-02
9505
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9506
----- ------------ --------------- ----- ------------ ---------------
9507
2 1.043070 1 P s 1 0.299134 1 P s
9509
Vector 3 Occ=1.000000D+00 E=-4.612568D+00
9510
MO Center= 9.1D-17, 3.7D-17, -7.7D-17, r^2= 8.3D-02
9511
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9512
----- ------------ --------------- ----- ------------ ---------------
9513
5 0.811573 1 P px 7 -0.576604 1 P pz
9515
Vector 4 Occ=1.000000D+00 E=-4.612568D+00
9516
MO Center= -5.0D-17, 1.9D-18, -1.0D-16, r^2= 8.3D-02
9517
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9518
----- ------------ --------------- ----- ------------ ---------------
9519
7 0.809473 1 P pz 5 0.577831 1 P px
9521
Vector 5 Occ=1.000000D+00 E=-4.612568D+00
9522
MO Center= -6.2D-17, 1.1D-16, 1.6D-17, r^2= 8.3D-02
9523
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9524
----- ------------ --------------- ----- ------------ ---------------
9527
Vector 6 Occ=1.000000D+00 E=-3.714671D-01
9528
MO Center= 4.3D-16, 1.8D-16, 2.5D-16, r^2= 1.3D+00
9529
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9530
----- ------------ --------------- ----- ------------ ---------------
9531
3 0.601567 1 P s 4 -0.513871 1 P s
9534
Vector 7 Occ=0.000000D+00 E=-6.454896D-02
9535
MO Center= -4.6D-16, -2.3D-17, -6.7D-17, r^2= 2.2D+00
9536
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9537
----- ------------ --------------- ----- ------------ ---------------
9538
8 0.631353 1 P px 11 -0.485732 1 P px
9541
Vector 8 Occ=0.000000D+00 E=-6.454896D-02
9542
MO Center= 4.9D-17, 9.1D-17, 6.6D-17, r^2= 2.2D+00
9543
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9544
----- ------------ --------------- ----- ------------ ---------------
9545
10 0.489751 1 P pz 9 0.401326 1 P py
9546
13 -0.376791 1 P pz 12 -0.308761 1 P py
9549
Vector 9 Occ=0.000000D+00 E=-6.454896D-02
9550
MO Center= 1.8D-16, 7.7D-18, 2.0D-17, r^2= 2.2D+00
9551
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9552
----- ------------ --------------- ----- ------------ ---------------
9553
9 0.501651 1 P py 10 -0.399896 1 P pz
9554
12 -0.385945 1 P py 13 0.307660 1 P pz
9557
Vector 10 Occ=0.000000D+00 E= 3.338743D-01
9558
MO Center= -9.9D-17, 1.8D-16, -1.1D-16, r^2= 4.1D+00
9559
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9560
----- ------------ --------------- ----- ------------ ---------------
9561
8 1.184149 1 P px 11 1.184225 1 P px
9564
Vector 11 Occ=0.000000D+00 E= 3.338743D-01
9565
MO Center= -1.4D-16, 1.2D-15, -3.5D-15, r^2= 4.1D+00
9566
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9567
----- ------------ --------------- ----- ------------ ---------------
9568
10 1.119701 1 P pz 13 1.119773 1 P pz
9569
9 -0.389103 1 P py 12 -0.389128 1 P py
9572
Vector 12 Occ=0.000000D+00 E= 3.338743D-01
9573
MO Center= 3.8D-16, -4.5D-15, -1.6D-15, r^2= 4.1D+00
9574
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9575
----- ------------ --------------- ----- ------------ ---------------
9576
9 1.123436 1 P py 12 1.123508 1 P py
9577
10 0.396755 1 P pz 13 0.396780 1 P pz
9580
Vector 13 Occ=0.000000D+00 E= 3.959456D-01
9581
MO Center= 2.7D-16, 3.3D-15, 4.9D-15, r^2= 2.9D+00
9582
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9583
----- ------------ --------------- ----- ------------ ---------------
9584
4 1.820387 1 P s 3 1.573091 1 P s
9586
Vector 14 Occ=0.000000D+00 E= 8.313118D-01
9587
MO Center= -4.0D-16, -1.1D-16, 4.4D-17, r^2= 8.9D-01
9588
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9589
----- ------------ --------------- ----- ------------ ---------------
9590
16 1.660327 1 P dxz 18 0.425379 1 P dyz
9593
Vector 15 Occ=0.000000D+00 E= 8.313118D-01
9594
MO Center= -7.9D-17, 1.8D-16, -2.0D-16, r^2= 8.9D-01
9595
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9596
----- ------------ --------------- ----- ------------ ---------------
9597
18 1.648911 1 P dyz 16 -0.444669 1 P dxz
9600
Vector 16 Occ=0.000000D+00 E= 8.313118D-01
9601
MO Center= -2.9D-16, -2.3D-16, 6.9D-17, r^2= 8.9D-01
9602
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9603
----- ------------ --------------- ----- ------------ ---------------
9604
15 1.699651 1 P dxy 18 -0.265839 1 P dyz
9605
16 -0.171100 1 P dxz
9607
Vector 17 Occ=0.000000D+00 E= 8.313118D-01
9608
MO Center= 1.4D-16, 2.3D-16, -8.7D-17, r^2= 8.9D-01
9609
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9610
----- ------------ --------------- ----- ------------ ---------------
9611
17 0.987430 1 P dyy 19 -0.564332 1 P dzz
9612
14 -0.423098 1 P dxx 18 0.168543 1 P dyz
9614
Vector 18 Occ=0.000000D+00 E= 8.313118D-01
9615
MO Center= -2.7D-16, -2.1D-17, 5.3D-16, r^2= 8.9D-01
9616
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9617
----- ------------ --------------- ----- ------------ ---------------
9618
14 0.902992 1 P dxx 19 -0.822083 1 P dzz
9620
Vector 19 Occ=0.000000D+00 E= 3.462822D+00
9621
MO Center= 1.1D-17, 2.8D-17, 6.6D-18, r^2= 7.6D-01
9622
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9623
----- ------------ --------------- ----- ------------ ---------------
9624
3 5.871029 1 P s 14 2.591036 1 P dxx
9625
17 2.591036 1 P dyy 19 2.591036 1 P dzz
9626
2 0.626937 1 P s 1 0.202726 1 P s
9629
alpha - beta orbital overlaps
9630
-----------------------------
9633
alpha 1 2 3 4 5 6 7 8 9 10
9634
beta 1 2 4 5 3 6 8 9 7 12
9635
overlap 1.000 1.000 0.880 0.826 0.742 0.999 0.992 0.911 0.912 0.842
9638
alpha 11 12 13 14 15 16 17 18 19
9639
beta 11 10 13 14 15 16 17 18 19
9640
overlap 0.887 0.835 0.999 0.923 0.933 0.973 0.985 0.989 1.000
9642
--------------------------
9643
Expectation value of S2:
9644
--------------------------
9645
<S2> = 3.7512 (Exact = 3.7500)
9648
Task times cpu: 7.7s wall: 7.7s
9655
xc_inp: hfexch multiplicative factor not found.
9661
int_init: cando_txs set to always be F
9662
Caching 1-el integrals
9666
SCF calculation type: DFT
9667
Wavefunction type: spin polarized.
9669
No. of electrons : 15
9673
Spin multiplicity: 4
9674
Use of symmetry is: off; symmetry adaption is: off
9675
Maximum number of iterations: 30
9676
AO basis - number of functions: 19
9678
Convergence on energy requested: 1.00D-06
9679
Convergence on density requested: 1.00D-05
9680
Convergence on gradient requested: 5.00D-04
9684
Hartree-Fock (Exact) Exchange 1.000
9685
VWN I Correlation Functional 1.000 local
9689
Grid used for XC integration: medium
9690
Radial quadrature: Mura-Knowles
9691
Angular quadrature: Lebedev.
9692
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
9693
--- ---------- --------- --------- ---------
9696
Number of quadrature shells: 88
9697
Spatial weights used: Erf1
9699
Convergence Information
9700
-----------------------
9701
Convergence aids based upon iterative change in
9702
total energy or number of iterations.
9703
Levelshifting, if invoked, occurs when the
9704
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
9705
DIIS, if invoked, will attempt to extrapolate
9706
using up to (NFOCK): 10 stored Fock matrices.
9708
Damping( 0%) Levelshifting(0.5) DIIS
9709
--------------- ------------------- ---------------
9710
dE on: start ASAP start
9711
dE off: 2 iters 30 iters 30 iters
9714
Screening Tolerance Information
9715
-------------------------------
9716
Density screening/tol_rho: 1.00D-10
9717
AO Gaussian exp screening on grid/accAOfunc: 14
9718
CD Gaussian exp screening on grid/accCDfunc: 20
9719
XC Gaussian exp screening on grid/accXCfunc: 20
9720
Schwarz screening/accCoul: 1.00D-08
9723
Superposition of Atomic Density Guess
9724
-------------------------------------
9726
Sum of atomic energies: -340.59105084
9728
Non-variational initial energy
9729
------------------------------
9731
Total energy = -340.302856
9732
1-e energy = -471.084403
9733
2-e energy = 130.781547
9737
Time after variat. SCF: 147.6
9738
Time prior to 1st pass: 147.6
9740
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
9741
Record size in doubles = 12289 No. of grid_pts per rec = 3070
9742
Max. records in memory = 20 Max. recs in file = 56134
9745
Memory utilization after 1st SCF pass:
9746
Heap Space remaining (MW): 12.86 12860840
9747
Stack Space remaining (MW): 13.11 13106944
9749
convergence iter energy DeltaE RMS-Dens Diis-err time
9750
---------------- ----- ----------------- --------- --------- --------- ------
9751
d= 0,ls=0.0,diis 1 -341.7463704030 -3.42D+02 1.78D-02 2.91D-02 148.0
9754
d= 0,ls=0.0,diis 2 -341.7668422457 -2.05D-02 3.08D-03 1.01D-03 148.4
9756
d= 0,ls=0.0,diis 3 -341.7677976232 -9.55D-04 9.77D-04 7.86D-05 148.8
9758
d= 0,ls=0.0,diis 4 -341.7679338121 -1.36D-04 5.48D-04 9.42D-06 149.1
9760
d= 0,ls=0.0,diis 5 -341.7679584538 -2.46D-05 4.22D-05 1.08D-07 149.5
9762
d= 0,ls=0.0,diis 6 -341.7679585344 -8.06D-08 2.31D-06 5.24D-10 149.9
9766
Total DFT energy = -341.767958534448
9767
One electron energy = -471.696998225633
9768
Coulomb energy = 153.652861852870
9769
Exchange-Corr. energy = -23.723822161685
9770
Nuclear repulsion energy = 0.000000000000
9772
Numeric. integr. density = 14.999999990338
9774
Total iterative time = 2.2s
9778
DFT Final Alpha Molecular Orbital Analysis
9779
------------------------------------------
9781
Vector 1 Occ=1.000000D+00 E=-8.006587D+01
9782
MO Center= -2.2D-18, -8.4D-18, -4.2D-18, r^2= 4.1D-03
9783
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9784
----- ------------ --------------- ----- ------------ ---------------
9787
Vector 2 Occ=1.000000D+00 E=-7.586074D+00
9788
MO Center= 4.5D-18, 2.1D-17, -9.5D-17, r^2= 8.9D-02
9789
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9790
----- ------------ --------------- ----- ------------ ---------------
9791
2 1.050928 1 P s 1 0.300779 1 P s
9793
Vector 3 Occ=1.000000D+00 E=-5.489165D+00
9794
MO Center= -7.2D-17, -5.2D-17, 4.2D-17, r^2= 8.2D-02
9795
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9796
----- ------------ --------------- ----- ------------ ---------------
9797
7 0.750495 1 P pz 5 -0.562483 1 P px
9800
Vector 4 Occ=1.000000D+00 E=-5.489165D+00
9801
MO Center= -1.9D-17, -2.7D-17, -3.2D-18, r^2= 8.2D-02
9802
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9803
----- ------------ --------------- ----- ------------ ---------------
9804
6 0.838002 1 P py 5 -0.542452 1 P px
9806
Vector 5 Occ=1.000000D+00 E=-5.489165D+00
9807
MO Center= 2.1D-17, -5.7D-17, -4.4D-18, r^2= 8.2D-02
9808
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9809
----- ------------ --------------- ----- ------------ ---------------
9810
7 0.658223 1 P pz 5 0.621636 1 P px
9813
Vector 6 Occ=1.000000D+00 E=-8.699762D-01
9814
MO Center= -2.1D-17, 3.6D-16, 2.7D-16, r^2= 1.2D+00
9815
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9816
----- ------------ --------------- ----- ------------ ---------------
9817
3 0.589587 1 P s 4 -0.449395 1 P s
9820
Vector 7 Occ=1.000000D+00 E=-4.219594D-01
9821
MO Center= 1.7D-17, -5.1D-17, -1.3D-16, r^2= 1.8D+00
9822
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9823
----- ------------ --------------- ----- ------------ ---------------
9824
10 0.788440 1 P pz 13 -0.332121 1 P pz
9827
Vector 8 Occ=1.000000D+00 E=-4.219594D-01
9828
MO Center= -1.4D-16, 3.2D-16, 5.4D-17, r^2= 1.8D+00
9829
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9830
----- ------------ --------------- ----- ------------ ---------------
9831
8 0.788815 1 P px 11 -0.332279 1 P px
9834
Vector 9 Occ=1.000000D+00 E=-4.219594D-01
9835
MO Center= -3.2D-17, 2.5D-16, 2.7D-16, r^2= 1.8D+00
9836
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9837
----- ------------ --------------- ----- ------------ ---------------
9838
9 0.793437 1 P py 12 -0.334225 1 P py
9841
Vector 10 Occ=0.000000D+00 E= 3.262999D-01
9842
MO Center= -2.2D-16, -1.1D-15, 1.9D-16, r^2= 4.6D+00
9843
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9844
----- ------------ --------------- ----- ------------ ---------------
9845
12 1.208649 1 P py 9 1.064142 1 P py
9846
11 0.297817 1 P px 8 0.262210 1 P px
9849
Vector 11 Occ=0.000000D+00 E= 3.262999D-01
9850
MO Center= 4.8D-16, -1.7D-16, -1.3D-17, r^2= 4.6D+00
9851
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9852
----- ------------ --------------- ----- ------------ ---------------
9853
11 1.193135 1 P px 8 1.050484 1 P px
9854
12 -0.306709 1 P py 9 -0.270038 1 P py
9855
5 -0.251106 1 P px 13 -0.195153 1 P pz
9858
Vector 12 Occ=0.000000D+00 E= 3.262999D-01
9859
MO Center= -1.6D-16, 1.0D-16, 9.6D-17, r^2= 4.6D+00
9860
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9861
----- ------------ --------------- ----- ------------ ---------------
9862
13 1.229407 1 P pz 10 1.082419 1 P pz
9863
7 -0.258739 1 P pz 11 0.208469 1 P px
9866
Vector 13 Occ=0.000000D+00 E= 3.836339D-01
9867
MO Center= -2.3D-16, 1.5D-15, -2.4D-16, r^2= 3.0D+00
9868
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9869
----- ------------ --------------- ----- ------------ ---------------
9870
4 1.837465 1 P s 3 1.458177 1 P s
9871
14 -0.154656 1 P dxx 17 -0.154656 1 P dyy
9872
19 -0.154656 1 P dzz
9874
Vector 14 Occ=0.000000D+00 E= 8.163131D-01
9875
MO Center= 2.9D-16, -8.0D-17, 5.0D-17, r^2= 8.9D-01
9876
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9877
----- ------------ --------------- ----- ------------ ---------------
9878
16 1.645312 1 P dxz 18 -0.403013 1 P dyz
9879
15 -0.288522 1 P dxy
9881
Vector 15 Occ=0.000000D+00 E= 8.163131D-01
9882
MO Center= 7.5D-18, 4.6D-17, 2.1D-17, r^2= 8.9D-01
9883
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9884
----- ------------ --------------- ----- ------------ ---------------
9885
18 1.673589 1 P dyz 16 0.429675 1 P dxz
9887
Vector 16 Occ=0.000000D+00 E= 8.163131D-01
9888
MO Center= -1.2D-16, 4.1D-16, 7.3D-17, r^2= 8.9D-01
9889
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9890
----- ------------ --------------- ----- ------------ ---------------
9891
15 1.704450 1 P dxy 16 0.273898 1 P dxz
9893
Vector 17 Occ=0.000000D+00 E= 8.163131D-01
9894
MO Center= -1.6D-16, 2.4D-16, -8.7D-17, r^2= 8.9D-01
9895
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9896
----- ------------ --------------- ----- ------------ ---------------
9897
14 0.980235 1 P dxx 17 -0.639365 1 P dyy
9898
19 -0.340870 1 P dzz
9900
Vector 18 Occ=0.000000D+00 E= 8.163131D-01
9901
MO Center= 3.5D-17, -4.5D-17, 2.2D-16, r^2= 8.9D-01
9902
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9903
----- ------------ --------------- ----- ------------ ---------------
9904
19 0.930074 1 P dzz 17 -0.765858 1 P dyy
9905
14 -0.164216 1 P dxx 16 0.154018 1 P dxz
9907
Vector 19 Occ=0.000000D+00 E= 3.554769D+00
9908
MO Center= 3.9D-18, -3.1D-19, 5.8D-18, r^2= 7.4D-01
9909
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9910
----- ------------ --------------- ----- ------------ ---------------
9911
3 5.901210 1 P s 14 2.588625 1 P dxx
9912
17 2.588625 1 P dyy 19 2.588625 1 P dzz
9913
2 0.625326 1 P s 1 0.201847 1 P s
9916
DFT Final Beta Molecular Orbital Analysis
9917
-----------------------------------------
9919
Vector 1 Occ=1.000000D+00 E=-8.004403D+01
9920
MO Center= 3.7D-18, 1.3D-18, 9.4D-20, r^2= 4.1D-03
9921
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9922
----- ------------ --------------- ----- ------------ ---------------
9925
Vector 2 Occ=1.000000D+00 E=-7.564752D+00
9926
MO Center= -8.3D-17, -1.1D-16, 5.8D-17, r^2= 8.8D-02
9927
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9928
----- ------------ --------------- ----- ------------ ---------------
9929
2 1.051028 1 P s 1 0.300585 1 P s
9931
Vector 3 Occ=1.000000D+00 E=-5.449896D+00
9932
MO Center= 5.4D-17, 2.9D-17, -1.1D-16, r^2= 8.2D-02
9933
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9934
----- ------------ --------------- ----- ------------ ---------------
9935
7 0.829794 1 P pz 5 -0.399651 1 P px
9938
Vector 4 Occ=1.000000D+00 E=-5.449896D+00
9939
MO Center= -3.0D-17, 5.3D-17, 5.3D-18, r^2= 8.2D-02
9940
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9941
----- ------------ --------------- ----- ------------ ---------------
9942
6 0.907825 1 P py 7 0.414097 1 P pz
9944
Vector 5 Occ=1.000000D+00 E=-5.449896D+00
9945
MO Center= 3.2D-17, 3.6D-18, 3.3D-17, r^2= 8.2D-02
9946
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9947
----- ------------ --------------- ----- ------------ ---------------
9948
5 0.914277 1 P px 7 0.368441 1 P pz
9951
Vector 6 Occ=1.000000D+00 E=-6.283586D-01
9952
MO Center= 1.7D-16, -2.8D-18, -1.4D-16, r^2= 1.2D+00
9953
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9954
----- ------------ --------------- ----- ------------ ---------------
9955
3 0.593431 1 P s 4 -0.484430 1 P s
9958
Vector 7 Occ=0.000000D+00 E=-1.746417D-02
9959
MO Center= -2.7D-16, -8.7D-17, 9.4D-17, r^2= 2.8D+00
9960
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9961
----- ------------ --------------- ----- ------------ ---------------
9962
11 0.636169 1 P px 8 -0.469769 1 P px
9965
Vector 8 Occ=0.000000D+00 E=-1.746417D-02
9966
MO Center= 3.1D-17, 5.3D-17, -1.6D-17, r^2= 2.8D+00
9967
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9968
----- ------------ --------------- ----- ------------ ---------------
9969
13 0.633757 1 P pz 10 -0.467988 1 P pz
9972
Vector 9 Occ=0.000000D+00 E=-1.746417D-02
9973
MO Center= -3.7D-17, -2.8D-17, 6.6D-17, r^2= 2.8D+00
9974
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9975
----- ------------ --------------- ----- ------------ ---------------
9976
12 0.646431 1 P py 9 -0.477347 1 P py
9979
Vector 10 Occ=0.000000D+00 E= 3.866859D-01
9980
MO Center= 2.5D-17, 4.8D-17, 2.1D-16, r^2= 3.6D+00
9981
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9982
----- ------------ --------------- ----- ------------ ---------------
9983
8 1.258989 1 P px 11 1.108860 1 P px
9986
Vector 11 Occ=0.000000D+00 E= 3.866859D-01
9987
MO Center= 2.0D-16, 8.6D-16, -7.7D-17, r^2= 3.6D+00
9988
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9989
----- ------------ --------------- ----- ------------ ---------------
9990
9 1.264304 1 P py 12 1.113541 1 P py
9993
Vector 12 Occ=0.000000D+00 E= 3.866859D-01
9994
MO Center= 4.9D-17, -7.7D-17, 7.4D-16, r^2= 3.6D+00
9995
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9996
----- ------------ --------------- ----- ------------ ---------------
9997
10 1.256071 1 P pz 13 1.106290 1 P pz
10000
Vector 13 Occ=0.000000D+00 E= 4.101980D-01
10001
MO Center= -1.5D-16, -6.0D-16, -8.3D-16, r^2= 3.0D+00
10002
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10003
----- ------------ --------------- ----- ------------ ---------------
10004
4 1.828476 1 P s 3 1.433402 1 P s
10005
14 -0.170811 1 P dxx 17 -0.170811 1 P dyy
10006
19 -0.170811 1 P dzz
10008
Vector 14 Occ=0.000000D+00 E= 9.282110D-01
10009
MO Center= -4.2D-16, -1.7D-16, -2.0D-16, r^2= 8.9D-01
10010
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10011
----- ------------ --------------- ----- ------------ ---------------
10012
16 1.265372 1 P dxz 15 1.179372 1 P dxy
10014
Vector 15 Occ=0.000000D+00 E= 9.282110D-01
10015
MO Center= 2.5D-17, 1.7D-16, -2.2D-16, r^2= 8.9D-01
10016
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10017
----- ------------ --------------- ----- ------------ ---------------
10018
15 1.171940 1 P dxy 16 -1.102050 1 P dxz
10019
18 -0.639313 1 P dyz
10021
Vector 16 Occ=0.000000D+00 E= 9.282110D-01
10022
MO Center= 7.1D-17, -4.5D-18, 6.0D-18, r^2= 8.9D-01
10023
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10024
----- ------------ --------------- ----- ------------ ---------------
10025
18 1.523379 1 P dyz 15 0.447836 1 P dxy
10026
16 -0.425782 1 P dxz 14 0.297552 1 P dxx
10027
17 -0.238020 1 P dyy
10029
Vector 17 Occ=0.000000D+00 E= 9.282110D-01
10030
MO Center= 2.7D-16, 3.3D-16, 1.4D-16, r^2= 8.9D-01
10031
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10032
----- ------------ --------------- ----- ------------ ---------------
10033
17 0.882473 1 P dyy 14 -0.752129 1 P dxx
10034
18 0.489348 1 P dyz 15 0.186095 1 P dxy
10036
Vector 18 Occ=0.000000D+00 E= 9.282110D-01
10037
MO Center= -3.2D-17, 1.7D-16, 3.1D-16, r^2= 8.9D-01
10038
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10039
----- ------------ --------------- ----- ------------ ---------------
10040
19 0.989246 1 P dzz 14 -0.585634 1 P dxx
10041
17 -0.403612 1 P dyy 18 0.174873 1 P dyz
10043
Vector 19 Occ=0.000000D+00 E= 3.575906D+00
10044
MO Center= 4.4D-18, 8.5D-18, 1.5D-17, r^2= 7.3D-01
10045
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10046
----- ------------ --------------- ----- ------------ ---------------
10047
3 5.906981 1 P s 14 2.587767 1 P dxx
10048
17 2.587767 1 P dyy 19 2.587767 1 P dzz
10049
2 0.624962 1 P s 1 0.202132 1 P s
10052
alpha - beta orbital overlaps
10053
-----------------------------
10056
alpha 1 2 3 4 5 6 7 8 9 10
10057
beta 1 2 3 4 5 6 8 7 9 11
10058
overlap 1.000 1.000 0.983 0.760 0.748 1.000 0.960 0.962 0.964 0.926
10061
alpha 11 12 13 14 15 16 17 18 19
10062
beta 10 12 13 15 16 14 17 18 19
10063
overlap 0.929 0.960 1.000 0.635 0.780 0.789 0.821 0.876 1.000
10065
--------------------------
10066
Expectation value of S2:
10067
--------------------------
10068
<S2> = 3.7504 (Exact = 3.7500)
10071
Task times cpu: 2.4s wall: 2.4s
10074
NWChem Input Module
10075
-------------------
10078
xc_inp: hfexch multiplicative factor not found.
10084
int_init: cando_txs set to always be F
10085
Caching 1-el integrals
10087
General Information
10088
-------------------
10089
SCF calculation type: DFT
10090
Wavefunction type: spin polarized.
10092
No. of electrons : 15
10093
Alpha electrons : 9
10096
Spin multiplicity: 4
10097
Use of symmetry is: off; symmetry adaption is: off
10098
Maximum number of iterations: 30
10099
AO basis - number of functions: 19
10100
number of shells: 8
10101
Convergence on energy requested: 1.00D-06
10102
Convergence on density requested: 1.00D-05
10103
Convergence on gradient requested: 5.00D-04
10107
Hartree-Fock (Exact) Exchange 1.000
10108
VWN I RPA Correlation Functional 1.000 local
10112
Grid used for XC integration: medium
10113
Radial quadrature: Mura-Knowles
10114
Angular quadrature: Lebedev.
10115
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
10116
--- ---------- --------- --------- ---------
10118
Grid pruning is: on
10119
Number of quadrature shells: 88
10120
Spatial weights used: Erf1
10122
Convergence Information
10123
-----------------------
10124
Convergence aids based upon iterative change in
10125
total energy or number of iterations.
10126
Levelshifting, if invoked, occurs when the
10127
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
10128
DIIS, if invoked, will attempt to extrapolate
10129
using up to (NFOCK): 10 stored Fock matrices.
10131
Damping( 0%) Levelshifting(0.5) DIIS
10132
--------------- ------------------- ---------------
10133
dE on: start ASAP start
10134
dE off: 2 iters 30 iters 30 iters
10137
Screening Tolerance Information
10138
-------------------------------
10139
Density screening/tol_rho: 1.00D-10
10140
AO Gaussian exp screening on grid/accAOfunc: 14
10141
CD Gaussian exp screening on grid/accCDfunc: 20
10142
XC Gaussian exp screening on grid/accXCfunc: 20
10143
Schwarz screening/accCoul: 1.00D-08
10146
Superposition of Atomic Density Guess
10147
-------------------------------------
10149
Sum of atomic energies: -340.59105084
10151
Non-variational initial energy
10152
------------------------------
10154
Total energy = -340.302856
10155
1-e energy = -471.084403
10156
2-e energy = 130.781547
10160
Time after variat. SCF: 150.0
10161
Time prior to 1st pass: 150.0
10163
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
10164
Record size in doubles = 12289 No. of grid_pts per rec = 3070
10165
Max. records in memory = 20 Max. recs in file = 56134
10168
Memory utilization after 1st SCF pass:
10169
Heap Space remaining (MW): 12.86 12860840
10170
Stack Space remaining (MW): 13.11 13106944
10172
convergence iter energy DeltaE RMS-Dens Diis-err time
10173
---------------- ----- ----------------- --------- --------- --------- ------
10174
d= 0,ls=0.0,diis 1 -342.0478931818 -3.42D+02 1.81D-02 3.05D-02 150.4
10177
d= 0,ls=0.0,diis 2 -342.0692820293 -2.14D-02 3.16D-03 1.06D-03 150.7
10179
d= 0,ls=0.0,diis 3 -342.0702729502 -9.91D-04 1.00D-03 8.25D-05 151.1
10181
d= 0,ls=0.0,diis 4 -342.0704145821 -1.42D-04 5.63D-04 9.94D-06 151.5
10183
d= 0,ls=0.0,diis 5 -342.0704404066 -2.58D-05 4.35D-05 1.14D-07 151.8
10185
d= 0,ls=0.0,diis 6 -342.0704404932 -8.66D-08 2.38D-06 5.57D-10 152.2
10189
Total DFT energy = -342.070440493235
10190
One electron energy = -471.736271142911
10191
Coulomb energy = 153.695584691827
10192
Exchange-Corr. energy = -24.029754042151
10193
Nuclear repulsion energy = 0.000000000000
10195
Numeric. integr. density = 14.999999990501
10197
Total iterative time = 2.2s
10201
DFT Final Alpha Molecular Orbital Analysis
10202
------------------------------------------
10204
Vector 1 Occ=1.000000D+00 E=-8.008453D+01
10205
MO Center= 4.2D-19, 5.6D-18, 1.9D-18, r^2= 4.1D-03
10206
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10207
----- ------------ --------------- ----- ------------ ---------------
10210
Vector 2 Occ=1.000000D+00 E=-7.604310D+00
10211
MO Center= 1.8D-17, 1.8D-16, -1.7D-17, r^2= 8.9D-02
10212
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10213
----- ------------ --------------- ----- ------------ ---------------
10214
2 1.050946 1 P s 1 0.300784 1 P s
10216
Vector 3 Occ=1.000000D+00 E=-5.507452D+00
10217
MO Center= 1.4D-17, -7.9D-17, 9.8D-17, r^2= 8.2D-02
10218
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10219
----- ------------ --------------- ----- ------------ ---------------
10220
7 0.804186 1 P pz 5 0.575921 1 P px
10222
Vector 4 Occ=1.000000D+00 E=-5.507452D+00
10223
MO Center= 3.2D-17, 7.3D-18, 1.4D-18, r^2= 8.2D-02
10224
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10225
----- ------------ --------------- ----- ------------ ---------------
10226
5 0.702519 1 P px 7 -0.574031 1 P pz
10229
Vector 5 Occ=1.000000D+00 E=-5.507452D+00
10230
MO Center= -5.1D-17, -1.6D-16, 7.0D-18, r^2= 8.2D-02
10231
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10232
----- ------------ --------------- ----- ------------ ---------------
10233
6 0.896859 1 P py 5 0.414574 1 P px
10235
Vector 6 Occ=1.000000D+00 E=-8.885247D-01
10236
MO Center= -1.5D-18, -3.2D-16, -1.6D-16, r^2= 1.2D+00
10237
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10238
----- ------------ --------------- ----- ------------ ---------------
10239
3 0.590401 1 P s 4 -0.448003 1 P s
10242
Vector 7 Occ=1.000000D+00 E=-4.401597D-01
10243
MO Center= -4.3D-16, 2.6D-16, -1.8D-16, r^2= 1.8D+00
10244
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10245
----- ------------ --------------- ----- ------------ ---------------
10246
8 0.639595 1 P px 9 -0.472703 1 P py
10247
11 -0.266367 1 P px 5 -0.218294 1 P px
10248
12 0.196863 1 P py 6 0.161334 1 P py
10250
Vector 8 Occ=1.000000D+00 E=-4.401597D-01
10251
MO Center= 4.0D-17, -4.3D-17, 2.8D-16, r^2= 1.8D+00
10252
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10253
----- ------------ --------------- ----- ------------ ---------------
10254
10 0.794152 1 P pz 13 -0.330734 1 P pz
10257
Vector 9 Occ=1.000000D+00 E=-4.401597D-01
10258
MO Center= 2.9D-16, 3.8D-16, -2.5D-16, r^2= 1.8D+00
10259
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10260
----- ------------ --------------- ----- ------------ ---------------
10261
9 0.638207 1 P py 8 0.474573 1 P px
10262
12 -0.265789 1 P py 6 -0.217821 1 P py
10263
11 -0.197641 1 P px 5 -0.161972 1 P px
10265
Vector 10 Occ=0.000000D+00 E= 3.101757D-01
10266
MO Center= -2.0D-16, -6.1D-17, -2.4D-16, r^2= 4.6D+00
10267
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10268
----- ------------ --------------- ----- ------------ ---------------
10269
11 1.242900 1 P px 8 1.091887 1 P px
10272
Vector 11 Occ=0.000000D+00 E= 3.101757D-01
10273
MO Center= -1.5D-16, -3.7D-16, -3.8D-16, r^2= 4.6D+00
10274
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10275
----- ------------ --------------- ----- ------------ ---------------
10276
13 1.096160 1 P pz 10 0.962976 1 P pz
10277
12 0.586379 1 P py 9 0.515134 1 P py
10280
Vector 12 Occ=0.000000D+00 E= 3.101757D-01
10281
MO Center= -4.8D-17, -1.1D-15, 5.0D-16, r^2= 4.6D+00
10282
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10283
----- ------------ --------------- ----- ------------ ---------------
10284
12 1.099218 1 P py 9 0.965663 1 P py
10285
13 -0.590497 1 P pz 10 -0.518751 1 P pz
10288
Vector 13 Occ=0.000000D+00 E= 3.666134D-01
10289
MO Center= -8.2D-18, 1.4D-15, -1.1D-16, r^2= 3.0D+00
10290
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10291
----- ------------ --------------- ----- ------------ ---------------
10292
4 1.837805 1 P s 3 1.458078 1 P s
10293
14 -0.154484 1 P dxx 17 -0.154484 1 P dyy
10294
19 -0.154484 1 P dzz
10296
Vector 14 Occ=0.000000D+00 E= 7.979117D-01
10297
MO Center= 5.0D-17, -8.2D-17, -4.8D-17, r^2= 8.9D-01
10298
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10299
----- ------------ --------------- ----- ------------ ---------------
10300
18 1.676726 1 P dyz 16 -0.394461 1 P dxz
10301
15 -0.171407 1 P dxy
10303
Vector 15 Occ=0.000000D+00 E= 7.979117D-01
10304
MO Center= 2.0D-16, 1.2D-16, 1.1D-16, r^2= 8.9D-01
10305
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10306
----- ------------ --------------- ----- ------------ ---------------
10307
16 1.549078 1 P dxz 15 0.580727 1 P dxy
10308
18 0.431486 1 P dyz 17 0.155891 1 P dyy
10310
Vector 16 Occ=0.000000D+00 E= 7.979117D-01
10311
MO Center= 1.5D-16, 5.1D-17, -4.0D-17, r^2= 8.9D-01
10312
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10313
----- ------------ --------------- ----- ------------ ---------------
10314
15 1.574458 1 P dxy 16 -0.530840 1 P dxz
10315
19 0.281420 1 P dzz 17 -0.159106 1 P dyy
10317
Vector 17 Occ=0.000000D+00 E= 7.979117D-01
10318
MO Center= -7.0D-17, 1.6D-16, -1.3D-17, r^2= 8.9D-01
10319
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10320
----- ------------ --------------- ----- ------------ ---------------
10321
14 0.901865 1 P dxx 17 -0.813360 1 P dyy
10322
16 0.168880 1 P dxz
10324
Vector 18 Occ=0.000000D+00 E= 7.979117D-01
10325
MO Center= 1.6D-16, 1.7D-16, -3.3D-17, r^2= 8.9D-01
10326
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10327
----- ------------ --------------- ----- ------------ ---------------
10328
19 0.948555 1 P dzz 17 -0.537014 1 P dyy
10329
14 -0.411541 1 P dxx 15 -0.387797 1 P dxy
10330
16 0.366671 1 P dxz
10332
Vector 19 Occ=0.000000D+00 E= 3.536723D+00
10333
MO Center= 2.7D-18, -1.5D-17, -1.2D-17, r^2= 7.4D-01
10334
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10335
----- ------------ --------------- ----- ------------ ---------------
10336
3 5.901150 1 P s 14 2.588632 1 P dxx
10337
17 2.588632 1 P dyy 19 2.588632 1 P dzz
10338
2 0.625316 1 P s 1 0.201839 1 P s
10341
DFT Final Beta Molecular Orbital Analysis
10342
-----------------------------------------
10344
Vector 1 Occ=1.000000D+00 E=-8.006260D+01
10345
MO Center= 2.8D-19, -2.0D-18, -2.4D-18, r^2= 4.1D-03
10346
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10347
----- ------------ --------------- ----- ------------ ---------------
10350
Vector 2 Occ=1.000000D+00 E=-7.582858D+00
10351
MO Center= -2.7D-17, -6.0D-17, 1.1D-16, r^2= 8.8D-02
10352
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10353
----- ------------ --------------- ----- ------------ ---------------
10354
2 1.051062 1 P s 1 0.300595 1 P s
10356
Vector 3 Occ=1.000000D+00 E=-5.467961D+00
10357
MO Center= 2.4D-17, 2.2D-17, -5.6D-17, r^2= 8.2D-02
10358
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10359
----- ------------ --------------- ----- ------------ ---------------
10360
7 0.843950 1 P pz 5 0.514667 1 P px
10362
Vector 4 Occ=1.000000D+00 E=-5.467961D+00
10363
MO Center= -2.9D-17, -1.7D-17, 2.2D-18, r^2= 8.2D-02
10364
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10365
----- ------------ --------------- ----- ------------ ---------------
10366
6 0.951927 1 P py 7 0.252421 1 P pz
10369
Vector 5 Occ=1.000000D+00 E=-5.467961D+00
10370
MO Center= 1.0D-16, 2.4D-17, -5.6D-17, r^2= 8.2D-02
10371
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10372
----- ------------ --------------- ----- ------------ ---------------
10373
5 0.839643 1 P px 7 -0.468887 1 P pz
10376
Vector 6 Occ=1.000000D+00 E=-6.446185D-01
10377
MO Center= 7.2D-17, 9.2D-17, 1.7D-17, r^2= 1.2D+00
10378
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10379
----- ------------ --------------- ----- ------------ ---------------
10380
3 0.595102 1 P s 4 -0.482804 1 P s
10383
Vector 7 Occ=0.000000D+00 E=-3.255916D-02
10384
MO Center= 4.0D-17, -1.0D-17, -2.3D-17, r^2= 2.7D+00
10385
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10386
----- ------------ --------------- ----- ------------ ---------------
10387
12 0.638842 1 P py 9 -0.479262 1 P py
10390
Vector 8 Occ=0.000000D+00 E=-3.255916D-02
10391
MO Center= -9.9D-17, -2.7D-17, -7.9D-17, r^2= 2.7D+00
10392
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10393
----- ------------ --------------- ----- ------------ ---------------
10394
11 0.631157 1 P px 8 -0.473497 1 P px
10397
Vector 9 Occ=0.000000D+00 E=-3.255916D-02
10398
MO Center= 3.4D-17, -1.7D-17, 6.8D-18, r^2= 2.7D+00
10399
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10400
----- ------------ --------------- ----- ------------ ---------------
10401
13 0.632165 1 P pz 10 -0.474254 1 P pz
10404
Vector 10 Occ=0.000000D+00 E= 3.722492D-01
10405
MO Center= 1.9D-15, -8.4D-17, -1.9D-16, r^2= 3.6D+00
10406
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10407
----- ------------ --------------- ----- ------------ ---------------
10408
8 1.257981 1 P px 11 1.111834 1 P px
10411
Vector 11 Occ=0.000000D+00 E= 3.722492D-01
10412
MO Center= -1.7D-16, -7.2D-16, -1.3D-16, r^2= 3.6D+00
10413
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10414
----- ------------ --------------- ----- ------------ ---------------
10415
9 1.264938 1 P py 12 1.117983 1 P py
10418
Vector 12 Occ=0.000000D+00 E= 3.722492D-01
10419
MO Center= -4.2D-16, 3.4D-16, 8.9D-16, r^2= 3.6D+00
10420
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10421
----- ------------ --------------- ----- ------------ ---------------
10422
10 1.257115 1 P pz 13 1.111069 1 P pz
10425
Vector 13 Occ=0.000000D+00 E= 3.951401D-01
10426
MO Center= -2.0D-15, 9.5D-16, -5.3D-16, r^2= 3.0D+00
10427
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10428
----- ------------ --------------- ----- ------------ ---------------
10429
4 1.828908 1 P s 3 1.433895 1 P s
10430
14 -0.170356 1 P dxx 17 -0.170356 1 P dyy
10431
19 -0.170356 1 P dzz
10433
Vector 14 Occ=0.000000D+00 E= 9.119550D-01
10434
MO Center= 5.6D-16, 1.8D-17, 1.5D-16, r^2= 8.9D-01
10435
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10436
----- ------------ --------------- ----- ------------ ---------------
10437
15 1.671392 1 P dxy 17 0.217012 1 P dyy
10438
16 -0.187831 1 P dxz 19 -0.184152 1 P dzz
10440
Vector 15 Occ=0.000000D+00 E= 9.119550D-01
10441
MO Center= 3.3D-16, -1.4D-16, 1.2D-16, r^2= 8.9D-01
10442
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10443
----- ------------ --------------- ----- ------------ ---------------
10444
16 1.650690 1 P dxz 18 -0.495821 1 P dyz
10446
Vector 16 Occ=0.000000D+00 E= 9.119550D-01
10447
MO Center= -6.2D-17, -2.1D-16, -7.5D-17, r^2= 8.9D-01
10448
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10449
----- ------------ --------------- ----- ------------ ---------------
10450
18 1.655364 1 P dyz 16 0.487179 1 P dxz
10452
Vector 17 Occ=0.000000D+00 E= 9.119550D-01
10453
MO Center= 5.5D-18, 2.5D-16, -3.2D-16, r^2= 8.9D-01
10454
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10455
----- ------------ --------------- ----- ------------ ---------------
10456
17 0.974067 1 P dyy 19 -0.489725 1 P dzz
10457
14 -0.484341 1 P dxx 15 -0.380559 1 P dxy
10459
Vector 18 Occ=0.000000D+00 E= 9.119550D-01
10460
MO Center= 1.0D-16, -8.4D-18, -1.4D-17, r^2= 8.9D-01
10461
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10462
----- ------------ --------------- ----- ------------ ---------------
10463
14 0.873411 1 P dxx 19 -0.851926 1 P dzz
10465
Vector 19 Occ=0.000000D+00 E= 3.559117D+00
10466
MO Center= 1.3D-17, 7.3D-18, 7.7D-18, r^2= 7.3D-01
10467
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10468
----- ------------ --------------- ----- ------------ ---------------
10469
3 5.906689 1 P s 14 2.587796 1 P dxx
10470
17 2.587796 1 P dyy 19 2.587796 1 P dzz
10471
2 0.624898 1 P s 1 0.202103 1 P s
10474
alpha - beta orbital overlaps
10475
-----------------------------
10478
alpha 1 2 3 4 5 6 7 8 9 10
10479
beta 1 2 3 5 4 6 8 9 7 10
10480
overlap 1.000 1.000 0.997 0.751 0.753 1.000 0.805 0.935 0.827 0.948
10483
alpha 11 12 13 14 15 16 17 18 19
10484
beta 12 11 13 16 15 14 17 18 19
10485
overlap 0.850 0.867 1.000 0.853 0.817 0.855 0.800 0.749 1.000
10487
--------------------------
10488
Expectation value of S2:
10489
--------------------------
10490
<S2> = 3.7504 (Exact = 3.7500)
10493
Task times cpu: 2.4s wall: 2.4s
10496
NWChem Input Module
10497
-------------------
10500
xc_inp: hfexch multiplicative factor not found.
10506
int_init: cando_txs set to always be F
10507
Caching 1-el integrals
10509
General Information
10510
-------------------
10511
SCF calculation type: DFT
10512
Wavefunction type: spin polarized.
10514
No. of electrons : 15
10515
Alpha electrons : 9
10518
Spin multiplicity: 4
10519
Use of symmetry is: off; symmetry adaption is: off
10520
Maximum number of iterations: 30
10521
AO basis - number of functions: 19
10522
number of shells: 8
10523
Convergence on energy requested: 1.00D-06
10524
Convergence on density requested: 1.00D-05
10525
Convergence on gradient requested: 5.00D-04
10529
Hartree-Fock (Exact) Exchange 1.000
10530
VWN II Correlation Functional 1.000 local
10534
Grid used for XC integration: medium
10535
Radial quadrature: Mura-Knowles
10536
Angular quadrature: Lebedev.
10537
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
10538
--- ---------- --------- --------- ---------
10540
Grid pruning is: on
10541
Number of quadrature shells: 88
10542
Spatial weights used: Erf1
10544
Convergence Information
10545
-----------------------
10546
Convergence aids based upon iterative change in
10547
total energy or number of iterations.
10548
Levelshifting, if invoked, occurs when the
10549
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
10550
DIIS, if invoked, will attempt to extrapolate
10551
using up to (NFOCK): 10 stored Fock matrices.
10553
Damping( 0%) Levelshifting(0.5) DIIS
10554
--------------- ------------------- ---------------
10555
dE on: start ASAP start
10556
dE off: 2 iters 30 iters 30 iters
10559
Screening Tolerance Information
10560
-------------------------------
10561
Density screening/tol_rho: 1.00D-10
10562
AO Gaussian exp screening on grid/accAOfunc: 14
10563
CD Gaussian exp screening on grid/accCDfunc: 20
10564
XC Gaussian exp screening on grid/accXCfunc: 20
10565
Schwarz screening/accCoul: 1.00D-08
10568
Superposition of Atomic Density Guess
10569
-------------------------------------
10571
Sum of atomic energies: -340.59105084
10573
Non-variational initial energy
10574
------------------------------
10576
Total energy = -340.302856
10577
1-e energy = -471.084403
10578
2-e energy = 130.781547
10582
Time after variat. SCF: 152.3
10583
Time prior to 1st pass: 152.3
10585
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
10586
Record size in doubles = 12289 No. of grid_pts per rec = 3070
10587
Max. records in memory = 20 Max. recs in file = 56134
10590
Memory utilization after 1st SCF pass:
10591
Heap Space remaining (MW): 12.86 12860840
10592
Stack Space remaining (MW): 13.11 13106944
10594
convergence iter energy DeltaE RMS-Dens Diis-err time
10595
---------------- ----- ----------------- --------- --------- --------- ------
10596
d= 0,ls=0.0,diis 1 -341.7496999652 -3.42D+02 1.79D-02 2.96D-02 152.7
10599
d= 0,ls=0.0,diis 2 -341.7705245314 -2.08D-02 3.13D-03 1.03D-03 153.1
10601
d= 0,ls=0.0,diis 3 -341.7715185232 -9.94D-04 9.89D-04 8.05D-05 153.5
10603
d= 0,ls=0.0,diis 4 -341.7716578010 -1.39D-04 5.51D-04 9.60D-06 153.9
10605
d= 0,ls=0.0,diis 5 -341.7716825446 -2.47D-05 4.13D-05 1.04D-07 154.3
10607
d= 0,ls=0.0,diis 6 -341.7716826187 -7.41D-08 2.23D-06 4.98D-10 154.6
10611
Total DFT energy = -341.771682618721
10612
One electron energy = -471.706576185285
10613
Coulomb energy = 153.663414148585
10614
Exchange-Corr. energy = -23.728520582021
10615
Nuclear repulsion energy = 0.000000000000
10617
Numeric. integr. density = 14.999999990417
10619
Total iterative time = 2.3s
10623
DFT Final Alpha Molecular Orbital Analysis
10624
------------------------------------------
10626
Vector 1 Occ=1.000000D+00 E=-8.006499D+01
10627
MO Center= -4.5D-18, 3.8D-18, -1.4D-18, r^2= 4.1D-03
10628
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10629
----- ------------ --------------- ----- ------------ ---------------
10632
Vector 2 Occ=1.000000D+00 E=-7.585529D+00
10633
MO Center= -3.1D-17, 4.2D-17, -2.7D-17, r^2= 8.9D-02
10634
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10635
----- ------------ --------------- ----- ------------ ---------------
10636
2 1.050901 1 P s 1 0.300771 1 P s
10638
Vector 3 Occ=1.000000D+00 E=-5.488674D+00
10639
MO Center= 5.9D-17, 2.6D-18, 1.7D-17, r^2= 8.2D-02
10640
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10641
----- ------------ --------------- ----- ------------ ---------------
10642
5 0.742423 1 P px 6 -0.655455 1 P py
10644
Vector 4 Occ=1.000000D+00 E=-5.488674D+00
10645
MO Center= 6.2D-17, 1.5D-17, 4.0D-17, r^2= 8.2D-02
10646
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10647
----- ------------ --------------- ----- ------------ ---------------
10648
7 0.722317 1 P pz 5 0.521742 1 P px
10651
Vector 5 Occ=1.000000D+00 E=-5.488674D+00
10652
MO Center= -6.8D-17, -2.3D-17, 5.8D-17, r^2= 8.2D-02
10653
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10654
----- ------------ --------------- ----- ------------ ---------------
10655
7 0.677549 1 P pz 6 -0.603602 1 P py
10658
Vector 6 Occ=1.000000D+00 E=-8.717278D-01
10659
MO Center= -1.3D-16, -3.7D-16, -1.3D-16, r^2= 1.2D+00
10660
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10661
----- ------------ --------------- ----- ------------ ---------------
10662
3 0.589591 1 P s 4 -0.448603 1 P s
10665
Vector 7 Occ=1.000000D+00 E=-4.235151D-01
10666
MO Center= -5.3D-17, 1.4D-16, -1.5D-17, r^2= 1.8D+00
10667
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10668
----- ------------ --------------- ----- ------------ ---------------
10669
8 0.790034 1 P px 11 -0.331022 1 P px
10672
Vector 8 Occ=1.000000D+00 E=-4.235151D-01
10673
MO Center= 1.5D-16, 2.0D-16, 2.6D-16, r^2= 1.8D+00
10674
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10675
----- ------------ --------------- ----- ------------ ---------------
10676
10 0.638992 1 P pz 9 0.472410 1 P py
10677
13 -0.267735 1 P pz 7 -0.218245 1 P pz
10678
12 -0.197938 1 P py 6 -0.161350 1 P py
10680
Vector 9 Occ=1.000000D+00 E=-4.235151D-01
10681
MO Center= -2.9D-16, -4.1D-17, 2.5D-16, r^2= 1.8D+00
10682
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10683
----- ------------ --------------- ----- ------------ ---------------
10684
9 0.637543 1 P py 10 -0.467470 1 P pz
10685
12 -0.267128 1 P py 6 -0.217750 1 P py
10686
13 0.195868 1 P pz 7 0.159662 1 P pz
10688
Vector 10 Occ=0.000000D+00 E= 3.255179D-01
10689
MO Center= -6.5D-16, -1.9D-16, 7.9D-17, r^2= 4.6D+00
10690
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10691
----- ------------ --------------- ----- ------------ ---------------
10692
11 1.229658 1 P px 8 1.081521 1 P px
10693
5 -0.258474 1 P px 12 0.167505 1 P py
10695
Vector 11 Occ=0.000000D+00 E= 3.255179D-01
10696
MO Center= -8.1D-17, -2.7D-16, 9.3D-17, r^2= 4.6D+00
10697
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10698
----- ------------ --------------- ----- ------------ ---------------
10699
12 1.127191 1 P py 9 0.991398 1 P py
10700
13 -0.525643 1 P pz 10 -0.462319 1 P pz
10703
Vector 12 Occ=0.000000D+00 E= 3.255179D-01
10704
MO Center= 3.0D-17, -1.5D-16, -1.1D-16, r^2= 4.6D+00
10705
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10706
----- ------------ --------------- ----- ------------ ---------------
10707
13 1.124196 1 P pz 10 0.988764 1 P pz
10708
12 0.507916 1 P py 9 0.446727 1 P py
10709
7 -0.236306 1 P pz 11 -0.186549 1 P px
10712
Vector 13 Occ=0.000000D+00 E= 3.827315D-01
10713
MO Center= 6.0D-16, 3.7D-16, -2.3D-17, r^2= 3.0D+00
10714
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10715
----- ------------ --------------- ----- ------------ ---------------
10716
4 1.837658 1 P s 3 1.457750 1 P s
10717
14 -0.154721 1 P dxx 17 -0.154721 1 P dyy
10718
19 -0.154721 1 P dzz
10720
Vector 14 Occ=0.000000D+00 E= 8.145060D-01
10721
MO Center= 3.4D-17, 8.8D-17, -1.2D-16, r^2= 8.9D-01
10722
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10723
----- ------------ --------------- ----- ------------ ---------------
10724
18 1.550642 1 P dyz 16 0.479671 1 P dxz
10725
17 0.296343 1 P dyy 19 -0.254960 1 P dzz
10726
15 -0.237384 1 P dxy
10728
Vector 15 Occ=0.000000D+00 E= 8.145060D-01
10729
MO Center= -2.1D-16, 1.9D-16, 1.6D-16, r^2= 8.9D-01
10730
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10731
----- ------------ --------------- ----- ------------ ---------------
10732
15 1.449885 1 P dxy 16 0.935276 1 P dxz
10734
Vector 16 Occ=0.000000D+00 E= 8.145060D-01
10735
MO Center= 5.9D-17, -3.7D-16, 1.1D-16, r^2= 8.9D-01
10736
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10737
----- ------------ --------------- ----- ------------ ---------------
10738
17 0.796155 1 P dyy 19 -0.750688 1 P dzz
10739
18 -0.671958 1 P dyz 15 -0.312273 1 P dxy
10740
16 0.228103 1 P dxz
10742
Vector 17 Occ=0.000000D+00 E= 8.145060D-01
10743
MO Center= 3.1D-16, 2.3D-16, -7.0D-17, r^2= 8.9D-01
10744
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10745
----- ------------ --------------- ----- ------------ ---------------
10746
16 1.357452 1 P dxz 15 -0.862257 1 P dxy
10747
18 -0.362598 1 P dyz 17 -0.268272 1 P dyy
10748
19 0.263026 1 P dzz
10750
Vector 18 Occ=0.000000D+00 E= 8.145060D-01
10751
MO Center= -1.3D-16, 8.8D-17, -2.3D-17, r^2= 8.9D-01
10752
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10753
----- ------------ --------------- ----- ------------ ---------------
10754
14 0.998093 1 P dxx 19 -0.547015 1 P dzz
10755
17 -0.451078 1 P dyy
10757
Vector 19 Occ=0.000000D+00 E= 3.553885D+00
10758
MO Center= -5.4D-18, 3.9D-18, -9.7D-19, r^2= 7.4D-01
10759
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10760
----- ------------ --------------- ----- ------------ ---------------
10761
3 5.901318 1 P s 14 2.588618 1 P dxx
10762
17 2.588618 1 P dyy 19 2.588618 1 P dzz
10763
2 0.625384 1 P s 1 0.201864 1 P s
10766
DFT Final Beta Molecular Orbital Analysis
10767
-----------------------------------------
10769
Vector 1 Occ=1.000000D+00 E=-8.004288D+01
10770
MO Center= 9.3D-19, -1.4D-18, -2.2D-18, r^2= 4.1D-03
10771
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10772
----- ------------ --------------- ----- ------------ ---------------
10775
Vector 2 Occ=1.000000D+00 E=-7.563666D+00
10776
MO Center= -9.2D-17, -1.3D-16, 2.6D-17, r^2= 8.8D-02
10777
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10778
----- ------------ --------------- ----- ------------ ---------------
10779
2 1.051046 1 P s 1 0.300591 1 P s
10781
Vector 3 Occ=1.000000D+00 E=-5.448783D+00
10782
MO Center= 4.1D-17, -1.8D-17, -6.5D-17, r^2= 8.2D-02
10783
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10784
----- ------------ --------------- ----- ------------ ---------------
10785
7 0.958884 1 P pz 6 -0.217652 1 P py
10788
Vector 4 Occ=1.000000D+00 E=-5.448783D+00
10789
MO Center= 1.3D-17, 9.1D-17, -3.6D-17, r^2= 8.2D-02
10790
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10791
----- ------------ --------------- ----- ------------ ---------------
10792
6 0.899997 1 P py 5 -0.410574 1 P px
10794
Vector 5 Occ=1.000000D+00 E=-5.448783D+00
10795
MO Center= 6.2D-17, 7.8D-17, -3.1D-19, r^2= 8.2D-02
10796
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10797
----- ------------ --------------- ----- ------------ ---------------
10798
5 0.893454 1 P px 6 0.372100 1 P py
10801
Vector 6 Occ=1.000000D+00 E=-6.254283D-01
10802
MO Center= 2.0D-16, 2.7D-16, -1.2D-16, r^2= 1.2D+00
10803
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10804
----- ------------ --------------- ----- ------------ ---------------
10805
3 0.591817 1 P s 4 -0.487260 1 P s
10808
Vector 7 Occ=0.000000D+00 E=-1.608053D-02
10809
MO Center= -1.2D-16, 1.1D-16, 3.1D-17, r^2= 2.8D+00
10810
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10811
----- ------------ --------------- ----- ------------ ---------------
10812
11 0.652414 1 P px 8 -0.473286 1 P px
10815
Vector 8 Occ=0.000000D+00 E=-1.608053D-02
10816
MO Center= 4.4D-17, -5.0D-17, 1.4D-16, r^2= 2.8D+00
10817
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10818
----- ------------ --------------- ----- ------------ ---------------
10819
13 0.617565 1 P pz 10 -0.448006 1 P pz
10820
12 -0.213140 1 P py 7 0.181889 1 P pz
10823
Vector 9 Occ=0.000000D+00 E=-1.608053D-02
10824
MO Center= -6.4D-17, -1.3D-16, -5.1D-17, r^2= 2.8D+00
10825
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10826
----- ------------ --------------- ----- ------------ ---------------
10827
12 0.616634 1 P py 9 -0.447330 1 P py
10828
13 0.213749 1 P pz 6 0.181615 1 P py
10829
10 -0.155062 1 P pz
10831
Vector 10 Occ=0.000000D+00 E= 3.879864D-01
10832
MO Center= 1.9D-16, -4.4D-17, -1.9D-16, r^2= 3.6D+00
10833
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10834
----- ------------ --------------- ----- ------------ ---------------
10835
8 1.261903 1 P px 11 1.107104 1 P px
10838
Vector 11 Occ=0.000000D+00 E= 3.879864D-01
10839
MO Center= -5.4D-17, 2.7D-16, 3.8D-16, r^2= 3.6D+00
10840
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10841
----- ------------ --------------- ----- ------------ ---------------
10842
10 1.095504 1 P pz 13 0.961117 1 P pz
10843
9 0.640742 1 P py 12 0.562142 1 P py
10844
7 -0.281868 1 P pz 6 -0.164860 1 P py
10846
Vector 12 Occ=0.000000D+00 E= 3.879864D-01
10847
MO Center= 6.2D-17, 5.2D-16, -4.2D-16, r^2= 3.6D+00
10848
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10849
----- ------------ --------------- ----- ------------ ---------------
10850
9 1.087913 1 P py 12 0.954457 1 P py
10851
10 -0.640181 1 P pz 13 -0.561649 1 P pz
10852
6 -0.279915 1 P py 7 0.164716 1 P pz
10854
Vector 13 Occ=0.000000D+00 E= 4.112277D-01
10855
MO Center= -1.4D-16, -5.3D-16, 4.7D-18, r^2= 3.0D+00
10856
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10857
----- ------------ --------------- ----- ------------ ---------------
10858
4 1.827722 1 P s 3 1.433646 1 P s
10859
14 -0.171120 1 P dxx 17 -0.171120 1 P dyy
10860
19 -0.171120 1 P dzz
10862
Vector 14 Occ=0.000000D+00 E= 9.314225D-01
10863
MO Center= -1.2D-16, -4.0D-16, -1.3D-16, r^2= 8.9D-01
10864
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10865
----- ------------ --------------- ----- ------------ ---------------
10866
18 1.652169 1 P dyz 16 0.427732 1 P dxz
10867
15 0.294613 1 P dxy
10869
Vector 15 Occ=0.000000D+00 E= 9.314225D-01
10870
MO Center= -5.9D-17, -1.7D-18, 3.3D-16, r^2= 8.9D-01
10871
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10872
----- ------------ --------------- ----- ------------ ---------------
10873
16 1.675574 1 P dxz 18 -0.422722 1 P dyz
10875
Vector 16 Occ=0.000000D+00 E= 9.314225D-01
10876
MO Center= 9.6D-17, -4.1D-18, 5.0D-17, r^2= 8.9D-01
10877
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10878
----- ------------ --------------- ----- ------------ ---------------
10879
15 1.656535 1 P dxy 18 -0.294033 1 P dyz
10880
17 0.230344 1 P dyy 19 -0.165100 1 P dzz
10882
Vector 17 Occ=0.000000D+00 E= 9.314225D-01
10883
MO Center= -1.1D-16, 3.1D-16, 1.2D-16, r^2= 8.9D-01
10884
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10885
----- ------------ --------------- ----- ------------ ---------------
10886
19 0.939433 1 P dzz 17 -0.701457 1 P dyy
10887
15 0.353393 1 P dxy 14 -0.237976 1 P dxx
10889
Vector 18 Occ=0.000000D+00 E= 9.314225D-01
10890
MO Center= -1.9D-16, -7.5D-17, 1.5D-16, r^2= 8.9D-01
10891
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10892
----- ------------ --------------- ----- ------------ ---------------
10893
14 0.969077 1 P dxx 17 -0.672712 1 P dyy
10894
19 -0.296366 1 P dzz 15 0.198330 1 P dxy
10896
Vector 19 Occ=0.000000D+00 E= 3.578184D+00
10897
MO Center= 7.9D-18, 1.7D-17, 1.6D-18, r^2= 7.3D-01
10898
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10899
----- ------------ --------------- ----- ------------ ---------------
10900
3 5.907082 1 P s 14 2.587748 1 P dxx
10901
17 2.587748 1 P dyy 19 2.587748 1 P dzz
10902
2 0.624921 1 P s 1 0.202129 1 P s
10905
alpha - beta orbital overlaps
10906
-----------------------------
10909
alpha 1 2 3 4 5 6 7 8 9 10
10910
beta 1 2 4 5 3 6 7 9 8 10
10911
overlap 1.000 1.000 0.915 0.812 0.855 1.000 0.960 0.792 0.790 0.934
10914
alpha 11 12 13 14 15 16 17 18 19
10915
beta 12 11 13 14 16 17 15 18 19
10916
overlap 0.943 0.944 1.000 0.895 0.831 0.865 0.846 0.953 1.000
10918
--------------------------
10919
Expectation value of S2:
10920
--------------------------
10921
<S2> = 3.7505 (Exact = 3.7500)
10924
Task times cpu: 2.4s wall: 2.5s
10927
NWChem Input Module
10928
-------------------
10931
xc_inp: hfexch multiplicative factor not found.
10937
int_init: cando_txs set to always be F
10938
Caching 1-el integrals
10940
General Information
10941
-------------------
10942
SCF calculation type: DFT
10943
Wavefunction type: spin polarized.
10945
No. of electrons : 15
10946
Alpha electrons : 9
10949
Spin multiplicity: 4
10950
Use of symmetry is: off; symmetry adaption is: off
10951
Maximum number of iterations: 30
10952
AO basis - number of functions: 19
10953
number of shells: 8
10954
Convergence on energy requested: 1.00D-06
10955
Convergence on density requested: 1.00D-05
10956
Convergence on gradient requested: 5.00D-04
10960
Hartree-Fock (Exact) Exchange 1.000
10961
VWN III Correlation Functional 1.000 local
10965
Grid used for XC integration: medium
10966
Radial quadrature: Mura-Knowles
10967
Angular quadrature: Lebedev.
10968
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
10969
--- ---------- --------- --------- ---------
10971
Grid pruning is: on
10972
Number of quadrature shells: 88
10973
Spatial weights used: Erf1
10975
Convergence Information
10976
-----------------------
10977
Convergence aids based upon iterative change in
10978
total energy or number of iterations.
10979
Levelshifting, if invoked, occurs when the
10980
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
10981
DIIS, if invoked, will attempt to extrapolate
10982
using up to (NFOCK): 10 stored Fock matrices.
10984
Damping( 0%) Levelshifting(0.5) DIIS
10985
--------------- ------------------- ---------------
10986
dE on: start ASAP start
10987
dE off: 2 iters 30 iters 30 iters
10990
Screening Tolerance Information
10991
-------------------------------
10992
Density screening/tol_rho: 1.00D-10
10993
AO Gaussian exp screening on grid/accAOfunc: 14
10994
CD Gaussian exp screening on grid/accCDfunc: 20
10995
XC Gaussian exp screening on grid/accXCfunc: 20
10996
Schwarz screening/accCoul: 1.00D-08
10999
Superposition of Atomic Density Guess
11000
-------------------------------------
11002
Sum of atomic energies: -340.59105084
11004
Non-variational initial energy
11005
------------------------------
11007
Total energy = -340.302856
11008
1-e energy = -471.084403
11009
2-e energy = 130.781547
11013
Time after variat. SCF: 154.7
11014
Time prior to 1st pass: 154.7
11016
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
11017
Record size in doubles = 12289 No. of grid_pts per rec = 3070
11018
Max. records in memory = 20 Max. recs in file = 56134
11021
Memory utilization after 1st SCF pass:
11022
Heap Space remaining (MW): 12.86 12860840
11023
Stack Space remaining (MW): 13.11 13106944
11025
convergence iter energy DeltaE RMS-Dens Diis-err time
11026
---------------- ----- ----------------- --------- --------- --------- ------
11027
d= 0,ls=0.0,diis 1 -341.7498607206 -3.42D+02 1.79D-02 2.96D-02 155.2
11030
d= 0,ls=0.0,diis 2 -341.7706989854 -2.08D-02 3.13D-03 1.03D-03 155.6
11032
d= 0,ls=0.0,diis 3 -341.7716944242 -9.95D-04 9.90D-04 8.05D-05 155.9
11034
d= 0,ls=0.0,diis 4 -341.7718337366 -1.39D-04 5.51D-04 9.60D-06 156.3
11036
d= 0,ls=0.0,diis 5 -341.7718584528 -2.47D-05 4.12D-05 1.04D-07 156.7
11038
d= 0,ls=0.0,diis 6 -341.7718585265 -7.38D-08 2.23D-06 4.96D-10 157.1
11042
Total DFT energy = -341.771858526549
11043
One electron energy = -471.706896019444
11044
Coulomb energy = 153.663768238187
11045
Exchange-Corr. energy = -23.728730745292
11046
Nuclear repulsion energy = 0.000000000000
11048
Numeric. integr. density = 14.999999990420
11050
Total iterative time = 2.3s
11054
DFT Final Alpha Molecular Orbital Analysis
11055
------------------------------------------
11057
Vector 1 Occ=1.000000D+00 E=-8.006496D+01
11058
MO Center= -4.8D-18, -1.2D-18, 9.6D-19, r^2= 4.1D-03
11059
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11060
----- ------------ --------------- ----- ------------ ---------------
11063
Vector 2 Occ=1.000000D+00 E=-7.585510D+00
11064
MO Center= 6.3D-17, 4.2D-17, -1.4D-16, r^2= 8.9D-02
11065
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11066
----- ------------ --------------- ----- ------------ ---------------
11067
2 1.050899 1 P s 1 0.300770 1 P s
11069
Vector 3 Occ=1.000000D+00 E=-5.488656D+00
11070
MO Center= -1.8D-17, 3.0D-17, 1.2D-16, r^2= 8.2D-02
11071
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11072
----- ------------ --------------- ----- ------------ ---------------
11073
7 0.802966 1 P pz 5 0.443170 1 P px
11076
Vector 4 Occ=1.000000D+00 E=-5.488656D+00
11077
MO Center= -5.5D-17, -9.0D-17, 9.4D-17, r^2= 8.2D-02
11078
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11079
----- ------------ --------------- ----- ------------ ---------------
11080
7 -0.593039 1 P pz 5 0.572153 1 P px
11083
Vector 5 Occ=1.000000D+00 E=-5.488656D+00
11084
MO Center= -3.9D-17, -4.7D-17, 8.8D-18, r^2= 8.2D-02
11085
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11086
----- ------------ --------------- ----- ------------ ---------------
11087
6 -0.723312 1 P py 5 0.687946 1 P px
11089
Vector 6 Occ=1.000000D+00 E=-8.718060D-01
11090
MO Center= -1.4D-16, -2.6D-17, -7.6D-17, r^2= 1.2D+00
11091
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11092
----- ------------ --------------- ----- ------------ ---------------
11093
3 0.589583 1 P s 4 -0.448578 1 P s
11096
Vector 7 Occ=1.000000D+00 E=-4.235870D-01
11097
MO Center= 1.5D-16, 4.3D-17, 1.2D-16, r^2= 1.8D+00
11098
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11099
----- ------------ --------------- ----- ------------ ---------------
11100
8 0.642587 1 P px 9 -0.361720 1 P py
11101
10 0.297696 1 P pz 11 -0.269189 1 P px
11102
5 -0.219471 1 P px 12 0.151530 1 P py
11104
Vector 8 Occ=1.000000D+00 E=-4.235870D-01
11105
MO Center= -1.8D-17, 1.8D-16, -3.0D-17, r^2= 1.8D+00
11106
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11107
----- ------------ --------------- ----- ------------ ---------------
11108
10 0.706673 1 P pz 8 -0.360041 1 P px
11109
13 -0.296036 1 P pz 7 -0.241359 1 P pz
11112
Vector 9 Occ=1.000000D+00 E=-4.235870D-01
11113
MO Center= 1.5D-16, -2.9D-17, -3.0D-17, r^2= 1.8D+00
11114
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11115
----- ------------ --------------- ----- ------------ ---------------
11116
9 0.705816 1 P py 8 0.299723 1 P px
11117
12 -0.295677 1 P py 6 -0.241066 1 P py
11120
Vector 10 Occ=0.000000D+00 E= 3.254787D-01
11121
MO Center= -1.9D-15, -1.4D-16, -1.9D-16, r^2= 4.6D+00
11122
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11123
----- ------------ --------------- ----- ------------ ---------------
11124
11 1.234791 1 P px 8 1.085994 1 P px
11127
Vector 11 Occ=0.000000D+00 E= 3.254787D-01
11128
MO Center= -1.6D-16, -3.7D-16, 2.2D-16, r^2= 4.6D+00
11129
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11130
----- ------------ --------------- ----- ------------ ---------------
11131
13 0.932541 1 P pz 12 -0.828428 1 P py
11132
10 0.820167 1 P pz 9 -0.728600 1 P py
11133
7 -0.196011 1 P pz 6 0.174128 1 P py
11135
Vector 12 Occ=0.000000D+00 E= 3.254787D-01
11136
MO Center= -8.0D-17, -7.5D-17, -1.4D-17, r^2= 4.6D+00
11137
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11138
----- ------------ --------------- ----- ------------ ---------------
11139
12 0.925836 1 P py 9 0.814270 1 P py
11140
13 0.817457 1 P pz 10 0.718951 1 P pz
11141
6 -0.194602 1 P py 11 -0.176688 1 P px
11142
7 -0.171822 1 P pz 8 -0.155396 1 P px
11144
Vector 13 Occ=0.000000D+00 E= 3.826850D-01
11145
MO Center= 1.9D-15, 2.7D-16, -2.1D-17, r^2= 3.0D+00
11146
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11147
----- ------------ --------------- ----- ------------ ---------------
11148
4 1.837664 1 P s 3 1.457730 1 P s
11149
14 -0.154726 1 P dxx 17 -0.154726 1 P dyy
11150
19 -0.154726 1 P dzz
11152
Vector 14 Occ=0.000000D+00 E= 8.144253D-01
11153
MO Center= 1.1D-16, 2.9D-16, -2.1D-16, r^2= 8.9D-01
11154
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11155
----- ------------ --------------- ----- ------------ ---------------
11156
18 1.612985 1 P dyz 16 0.592183 1 P dxz
11157
15 0.199380 1 P dxy
11159
Vector 15 Occ=0.000000D+00 E= 8.144253D-01
11160
MO Center= 1.8D-16, -6.0D-17, 2.5D-16, r^2= 8.9D-01
11161
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11162
----- ------------ --------------- ----- ------------ ---------------
11163
16 1.621000 1 P dxz 18 -0.590410 1 P dyz
11165
Vector 16 Occ=0.000000D+00 E= 8.144253D-01
11166
MO Center= -8.8D-17, 9.8D-17, 2.2D-16, r^2= 8.9D-01
11167
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11168
----- ------------ --------------- ----- ------------ ---------------
11169
15 0.939190 1 P dxy 17 -0.806699 1 P dyy
11170
19 0.589947 1 P dzz 14 0.216752 1 P dxx
11171
18 -0.162152 1 P dyz
11173
Vector 17 Occ=0.000000D+00 E= 8.144253D-01
11174
MO Center= -5.9D-18, 1.1D-16, -9.0D-17, r^2= 8.9D-01
11175
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11176
----- ------------ --------------- ----- ------------ ---------------
11177
14 0.971757 1 P dxx 19 -0.601964 1 P dzz
11178
17 -0.369793 1 P dyy 15 -0.304529 1 P dxy
11180
Vector 18 Occ=0.000000D+00 E= 8.144253D-01
11181
MO Center= 3.2D-16, 1.5D-16, 2.6D-17, r^2= 8.9D-01
11182
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11183
----- ------------ --------------- ----- ------------ ---------------
11184
15 1.408758 1 P dxy 19 -0.528731 1 P dzz
11185
17 0.459391 1 P dyy
11187
Vector 19 Occ=0.000000D+00 E= 3.553844D+00
11188
MO Center= 9.7D-18, 7.2D-19, 1.2D-17, r^2= 7.4D-01
11189
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11190
----- ------------ --------------- ----- ------------ ---------------
11191
3 5.901323 1 P s 14 2.588618 1 P dxx
11192
17 2.588618 1 P dyy 19 2.588618 1 P dzz
11193
2 0.625387 1 P s 1 0.201865 1 P s
11196
DFT Final Beta Molecular Orbital Analysis
11197
-----------------------------------------
11199
Vector 1 Occ=1.000000D+00 E=-8.004284D+01
11200
MO Center= 4.0D-18, 1.1D-18, 1.1D-18, r^2= 4.1D-03
11201
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11202
----- ------------ --------------- ----- ------------ ---------------
11205
Vector 2 Occ=1.000000D+00 E=-7.563630D+00
11206
MO Center= -2.5D-17, -3.0D-17, 9.0D-17, r^2= 8.8D-02
11207
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11208
----- ------------ --------------- ----- ------------ ---------------
11209
2 1.051047 1 P s 1 0.300592 1 P s
11211
Vector 3 Occ=1.000000D+00 E=-5.448746D+00
11212
MO Center= 5.6D-17, 1.5D-17, -2.9D-17, r^2= 8.2D-02
11213
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11214
----- ------------ --------------- ----- ------------ ---------------
11215
7 0.633045 1 P pz 5 0.582388 1 P px
11218
Vector 4 Occ=1.000000D+00 E=-5.448746D+00
11219
MO Center= 3.8D-17, 5.6D-17, -5.1D-17, r^2= 8.2D-02
11220
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11221
----- ------------ --------------- ----- ------------ ---------------
11222
7 0.770840 1 P pz 5 -0.452291 1 P px
11225
Vector 5 Occ=1.000000D+00 E=-5.448746D+00
11226
MO Center= 7.6D-18, 1.7D-17, -2.1D-17, r^2= 8.2D-02
11227
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11228
----- ------------ --------------- ----- ------------ ---------------
11229
6 -0.736787 1 P py 5 0.672372 1 P px
11231
Vector 6 Occ=1.000000D+00 E=-6.253012D-01
11232
MO Center= -5.0D-17, -1.0D-16, -9.4D-17, r^2= 1.2D+00
11233
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11234
----- ------------ --------------- ----- ------------ ---------------
11235
3 0.591761 1 P s 4 -0.487377 1 P s
11238
Vector 7 Occ=0.000000D+00 E=-1.602170D-02
11239
MO Center= -2.5D-17, -6.8D-17, -3.3D-17, r^2= 2.8D+00
11240
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11241
----- ------------ --------------- ----- ------------ ---------------
11242
11 0.617704 1 P px 8 -0.447735 1 P px
11243
12 0.187790 1 P py 5 0.181812 1 P px
11245
Vector 8 Occ=0.000000D+00 E=-1.602170D-02
11246
MO Center= -3.0D-17, -2.0D-17, 9.9D-17, r^2= 2.8D+00
11247
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11248
----- ------------ --------------- ----- ------------ ---------------
11249
13 0.645505 1 P pz 10 -0.467886 1 P pz
11252
Vector 9 Occ=0.000000D+00 E=-1.602170D-02
11253
MO Center= -1.1D-16, 9.6D-17, 1.0D-17, r^2= 2.8D+00
11254
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11255
----- ------------ --------------- ----- ------------ ---------------
11256
12 0.624803 1 P py 9 -0.452881 1 P py
11257
11 -0.191957 1 P px 6 0.183901 1 P py
11259
Vector 10 Occ=0.000000D+00 E= 3.880332D-01
11260
MO Center= -5.2D-15, -4.0D-16, 3.0D-17, r^2= 3.5D+00
11261
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11262
----- ------------ --------------- ----- ------------ ---------------
11263
8 1.264795 1 P px 11 1.109440 1 P px
11266
Vector 11 Occ=0.000000D+00 E= 3.880332D-01
11267
MO Center= 1.2D-17, 7.1D-17, -3.1D-15, r^2= 3.5D+00
11268
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11269
----- ------------ --------------- ----- ------------ ---------------
11270
10 1.264371 1 P pz 13 1.109068 1 P pz
11273
Vector 12 Occ=0.000000D+00 E= 3.880332D-01
11274
MO Center= -5.1D-17, -1.9D-15, 1.1D-18, r^2= 3.5D+00
11275
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11276
----- ------------ --------------- ----- ------------ ---------------
11277
9 1.268830 1 P py 12 1.112979 1 P py
11280
Vector 13 Occ=0.000000D+00 E= 4.112656D-01
11281
MO Center= 5.3D-15, 2.3D-15, 2.8D-15, r^2= 3.0D+00
11282
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11283
----- ------------ --------------- ----- ------------ ---------------
11284
4 1.827691 1 P s 3 1.433660 1 P s
11285
14 -0.171131 1 P dxx 17 -0.171131 1 P dyy
11286
19 -0.171131 1 P dzz
11288
Vector 14 Occ=0.000000D+00 E= 9.315622D-01
11289
MO Center= -6.1D-17, 9.4D-17, 5.9D-17, r^2= 8.9D-01
11290
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11291
----- ------------ --------------- ----- ------------ ---------------
11292
18 1.391824 1 P dyz 16 -1.022192 1 P dxz
11294
Vector 15 Occ=0.000000D+00 E= 9.315622D-01
11295
MO Center= -6.1D-16, -1.5D-16, 4.4D-16, r^2= 8.9D-01
11296
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11297
----- ------------ --------------- ----- ------------ ---------------
11298
16 1.238524 1 P dxz 18 0.976748 1 P dyz
11299
15 0.714577 1 P dxy
11301
Vector 16 Occ=0.000000D+00 E= 9.315622D-01
11302
MO Center= -5.0D-17, 2.6D-16, -1.1D-16, r^2= 8.9D-01
11303
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11304
----- ------------ --------------- ----- ------------ ---------------
11305
15 1.550973 1 P dxy 16 -0.646681 1 P dxz
11306
18 -0.324490 1 P dyz
11308
Vector 17 Occ=0.000000D+00 E= 9.315622D-01
11309
MO Center= 4.0D-16, 5.5D-16, -2.5D-17, r^2= 8.9D-01
11310
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11311
----- ------------ --------------- ----- ------------ ---------------
11312
17 0.912339 1 P dyy 14 -0.805706 1 P dxx
11314
Vector 18 Occ=0.000000D+00 E= 9.315622D-01
11315
MO Center= 1.9D-16, 1.3D-16, 1.2D-16, r^2= 8.9D-01
11316
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11317
----- ------------ --------------- ----- ------------ ---------------
11318
19 0.985341 1 P dzz 14 -0.576002 1 P dxx
11319
17 -0.409340 1 P dyy 15 -0.232081 1 P dxy
11321
Vector 19 Occ=0.000000D+00 E= 3.578278D+00
11322
MO Center= 9.8D-19, 1.2D-17, -4.1D-18, r^2= 7.3D-01
11323
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11324
----- ------------ --------------- ----- ------------ ---------------
11325
3 5.907084 1 P s 14 2.587747 1 P dxx
11326
17 2.587747 1 P dyy 19 2.587747 1 P dzz
11327
2 0.624918 1 P s 1 0.202129 1 P s
11330
alpha - beta orbital overlaps
11331
-----------------------------
11334
alpha 1 2 3 4 5 6 7 8 9 10
11335
beta 1 2 3 4 5 6 9 8 9 10
11336
overlap 1.000 1.000 0.970 0.970 1.000 1.000 0.654 0.778 0.706 0.943
11339
alpha 11 12 13 14 15 16 17 18 19
11340
beta 11 12 13 15 14 17 17 16 19
11341
overlap 0.696 0.698 1.000 0.818 0.826 0.687 0.691 0.715 1.000
11343
--------------------------
11344
Expectation value of S2:
11345
--------------------------
11346
<S2> = 3.7505 (Exact = 3.7500)
11349
Task times cpu: 2.4s wall: 2.5s
11352
NWChem Input Module
11353
-------------------
11356
xc_inp: hfexch multiplicative factor not found.
11362
int_init: cando_txs set to always be F
11363
Caching 1-el integrals
11365
General Information
11366
-------------------
11367
SCF calculation type: DFT
11368
Wavefunction type: spin polarized.
11370
No. of electrons : 15
11371
Alpha electrons : 9
11374
Spin multiplicity: 4
11375
Use of symmetry is: off; symmetry adaption is: off
11376
Maximum number of iterations: 30
11377
AO basis - number of functions: 19
11378
number of shells: 8
11379
Convergence on energy requested: 1.00D-06
11380
Convergence on density requested: 1.00D-05
11381
Convergence on gradient requested: 5.00D-04
11385
Hartree-Fock (Exact) Exchange 1.000
11386
VWN IV Correlation Functional 1.000 local
11390
Grid used for XC integration: medium
11391
Radial quadrature: Mura-Knowles
11392
Angular quadrature: Lebedev.
11393
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
11394
--- ---------- --------- --------- ---------
11396
Grid pruning is: on
11397
Number of quadrature shells: 88
11398
Spatial weights used: Erf1
11400
Convergence Information
11401
-----------------------
11402
Convergence aids based upon iterative change in
11403
total energy or number of iterations.
11404
Levelshifting, if invoked, occurs when the
11405
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
11406
DIIS, if invoked, will attempt to extrapolate
11407
using up to (NFOCK): 10 stored Fock matrices.
11409
Damping( 0%) Levelshifting(0.5) DIIS
11410
--------------- ------------------- ---------------
11411
dE on: start ASAP start
11412
dE off: 2 iters 30 iters 30 iters
11415
Screening Tolerance Information
11416
-------------------------------
11417
Density screening/tol_rho: 1.00D-10
11418
AO Gaussian exp screening on grid/accAOfunc: 14
11419
CD Gaussian exp screening on grid/accCDfunc: 20
11420
XC Gaussian exp screening on grid/accXCfunc: 20
11421
Schwarz screening/accCoul: 1.00D-08
11424
Superposition of Atomic Density Guess
11425
-------------------------------------
11427
Sum of atomic energies: -340.59105084
11429
Non-variational initial energy
11430
------------------------------
11432
Total energy = -340.302856
11433
1-e energy = -471.084403
11434
2-e energy = 130.781547
11438
Time after variat. SCF: 157.2
11439
Time prior to 1st pass: 157.2
11441
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
11442
Record size in doubles = 12289 No. of grid_pts per rec = 3070
11443
Max. records in memory = 20 Max. recs in file = 56134
11446
Memory utilization after 1st SCF pass:
11447
Heap Space remaining (MW): 12.86 12860840
11448
Stack Space remaining (MW): 13.11 13106944
11450
convergence iter energy DeltaE RMS-Dens Diis-err time
11451
---------------- ----- ----------------- --------- --------- --------- ------
11452
d= 0,ls=0.0,diis 1 -341.7507861831 -3.42D+02 1.79D-02 2.97D-02 157.6
11455
d= 0,ls=0.0,diis 2 -341.7716853321 -2.09D-02 3.14D-03 1.04D-03 158.0
11457
d= 0,ls=0.0,diis 3 -341.7726871143 -1.00D-03 9.90D-04 8.06D-05 158.4
11459
d= 0,ls=0.0,diis 4 -341.7728259723 -1.39D-04 5.48D-04 9.54D-06 158.7
11461
d= 0,ls=0.0,diis 5 -341.7728503291 -2.44D-05 4.05D-05 1.01D-07 159.1
11463
d= 0,ls=0.0,diis 6 -341.7728503998 -7.07D-08 2.20D-06 4.85D-10 159.5
11467
Total DFT energy = -341.772850399817
11468
One electron energy = -471.707952393223
11469
Coulomb energy = 153.664951076218
11470
Exchange-Corr. energy = -23.729849082812
11471
Nuclear repulsion energy = 0.000000000000
11473
Numeric. integr. density = 14.999999990432
11475
Total iterative time = 2.3s
11479
DFT Final Alpha Molecular Orbital Analysis
11480
------------------------------------------
11482
Vector 1 Occ=1.000000D+00 E=-8.006485D+01
11483
MO Center= -1.5D-18, 2.5D-18, -3.0D-18, r^2= 4.1D-03
11484
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11485
----- ------------ --------------- ----- ------------ ---------------
11488
Vector 2 Occ=1.000000D+00 E=-7.585454D+00
11489
MO Center= 3.2D-17, -4.8D-17, -9.8D-18, r^2= 8.9D-02
11490
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11491
----- ------------ --------------- ----- ------------ ---------------
11492
2 1.050894 1 P s 1 0.300768 1 P s
11494
Vector 3 Occ=1.000000D+00 E=-5.488608D+00
11495
MO Center= -3.8D-17, 2.4D-18, 3.1D-18, r^2= 8.2D-02
11496
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11497
----- ------------ --------------- ----- ------------ ---------------
11498
7 0.864334 1 P pz 6 -0.395710 1 P py
11501
Vector 4 Occ=1.000000D+00 E=-5.488608D+00
11502
MO Center= -4.7D-17, 8.4D-18, -1.6D-17, r^2= 8.2D-02
11503
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11504
----- ------------ --------------- ----- ------------ ---------------
11505
6 0.800787 1 P py 5 -0.573502 1 P px
11508
Vector 5 Occ=1.000000D+00 E=-5.488608D+00
11509
MO Center= 4.0D-18, 1.2D-17, -6.5D-18, r^2= 8.2D-02
11510
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11511
----- ------------ --------------- ----- ------------ ---------------
11512
5 0.758126 1 P px 7 0.472325 1 P pz
11515
Vector 6 Occ=1.000000D+00 E=-8.722200D-01
11516
MO Center= -6.3D-17, -3.2D-17, -6.1D-17, r^2= 1.2D+00
11517
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11518
----- ------------ --------------- ----- ------------ ---------------
11519
3 0.589509 1 P s 4 -0.448493 1 P s
11522
Vector 7 Occ=1.000000D+00 E=-4.239791D-01
11523
MO Center= 1.1D-16, 1.3D-17, 2.6D-17, r^2= 1.8D+00
11524
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11525
----- ------------ --------------- ----- ------------ ---------------
11526
10 0.598075 1 P pz 9 0.461659 1 P py
11527
13 -0.250342 1 P pz 8 0.248660 1 P px
11528
7 -0.204262 1 P pz 12 -0.193241 1 P py
11531
Vector 8 Occ=1.000000D+00 E=-4.239791D-01
11532
MO Center= 8.4D-17, -7.5D-17, 1.4D-16, r^2= 1.8D+00
11533
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11534
----- ------------ --------------- ----- ------------ ---------------
11535
9 0.629514 1 P py 8 -0.345109 1 P px
11536
10 -0.342442 1 P pz 12 -0.263502 1 P py
11539
Vector 9 Occ=1.000000D+00 E=-4.239791D-01
11540
MO Center= -1.2D-16, 1.9D-17, -2.8D-17, r^2= 1.8D+00
11541
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11542
----- ------------ --------------- ----- ------------ ---------------
11543
8 0.672103 1 P px 10 -0.397107 1 P pz
11544
11 -0.281329 1 P px 5 -0.229545 1 P px
11545
13 0.166221 1 P pz 9 0.152439 1 P py
11547
Vector 10 Occ=0.000000D+00 E= 3.252455D-01
11548
MO Center= -7.2D-16, -2.1D-16, -4.0D-18, r^2= 4.6D+00
11549
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11550
----- ------------ --------------- ----- ------------ ---------------
11551
11 1.243076 1 P px 8 1.093113 1 P px
11554
Vector 11 Occ=0.000000D+00 E= 3.252455D-01
11555
MO Center= -5.9D-17, 2.9D-17, -5.0D-17, r^2= 4.6D+00
11556
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11557
----- ------------ --------------- ----- ------------ ---------------
11558
12 1.239958 1 P py 9 1.090371 1 P py
11561
Vector 12 Occ=0.000000D+00 E= 3.252455D-01
11562
MO Center= -7.5D-17, 5.2D-17, -1.8D-16, r^2= 4.6D+00
11563
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11564
----- ------------ --------------- ----- ------------ ---------------
11565
13 1.244554 1 P pz 10 1.094412 1 P pz
11568
Vector 13 Occ=0.000000D+00 E= 3.824025D-01
11569
MO Center= 8.1D-16, 1.4D-17, 1.1D-16, r^2= 3.0D+00
11570
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11571
----- ------------ --------------- ----- ------------ ---------------
11572
4 1.837685 1 P s 3 1.457632 1 P s
11573
14 -0.154756 1 P dxx 17 -0.154756 1 P dyy
11574
19 -0.154756 1 P dzz
11576
Vector 14 Occ=0.000000D+00 E= 8.139991D-01
11577
MO Center= 1.1D-16, 2.2D-16, 3.5D-17, r^2= 8.9D-01
11578
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11579
----- ------------ --------------- ----- ------------ ---------------
11580
15 1.662549 1 P dxy 18 -0.340738 1 P dyz
11581
16 0.305673 1 P dxz
11583
Vector 15 Occ=0.000000D+00 E= 8.139991D-01
11584
MO Center= 1.1D-16, 1.6D-16, 5.1D-17, r^2= 8.9D-01
11585
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11586
----- ------------ --------------- ----- ------------ ---------------
11587
18 1.570929 1 P dyz 16 0.691854 1 P dxz
11588
15 0.205030 1 P dxy
11590
Vector 16 Occ=0.000000D+00 E= 8.139991D-01
11591
MO Center= 3.2D-16, 4.8D-17, 3.3D-16, r^2= 8.9D-01
11592
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11593
----- ------------ --------------- ----- ------------ ---------------
11594
16 1.500929 1 P dxz 18 -0.571146 1 P dyz
11595
15 -0.438854 1 P dxy 17 -0.249524 1 P dyy
11596
14 0.226773 1 P dxx
11598
Vector 17 Occ=0.000000D+00 E= 8.139991D-01
11599
MO Center= -3.6D-17, 3.2D-17, 1.0D-16, r^2= 8.9D-01
11600
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11601
----- ------------ --------------- ----- ------------ ---------------
11602
19 0.963636 1 P dzz 14 -0.706557 1 P dxx
11603
17 -0.257080 1 P dyy
11605
Vector 18 Occ=0.000000D+00 E= 8.139991D-01
11606
MO Center= -3.3D-17, 1.8D-17, -9.7D-18, r^2= 8.9D-01
11607
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11608
----- ------------ --------------- ----- ------------ ---------------
11609
17 0.928867 1 P dyy 14 -0.662872 1 P dxx
11610
16 0.409801 1 P dxz 18 -0.293198 1 P dyz
11611
19 -0.265995 1 P dzz
11613
Vector 19 Occ=0.000000D+00 E= 3.553605D+00
11614
MO Center= 1.2D-17, 1.6D-18, 1.5D-17, r^2= 7.4D-01
11615
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11616
----- ------------ --------------- ----- ------------ ---------------
11617
3 5.901356 1 P s 14 2.588615 1 P dxx
11618
17 2.588615 1 P dyy 19 2.588615 1 P dzz
11619
2 0.625400 1 P s 1 0.201869 1 P s
11622
DFT Final Beta Molecular Orbital Analysis
11623
-----------------------------------------
11625
Vector 1 Occ=1.000000D+00 E=-8.004271D+01
11626
MO Center= -2.2D-18, -4.4D-18, -5.0D-18, r^2= 4.1D-03
11627
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11628
----- ------------ --------------- ----- ------------ ---------------
11631
Vector 2 Occ=1.000000D+00 E=-7.563502D+00
11632
MO Center= -3.7D-17, -7.7D-17, 8.6D-17, r^2= 8.8D-02
11633
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11634
----- ------------ --------------- ----- ------------ ---------------
11635
2 1.051052 1 P s 1 0.300593 1 P s
11637
Vector 3 Occ=1.000000D+00 E=-5.448617D+00
11638
MO Center= 4.5D-17, 2.3D-17, -3.7D-17, r^2= 8.2D-02
11639
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11640
----- ------------ --------------- ----- ------------ ---------------
11641
7 0.805508 1 P pz 5 0.487408 1 P px
11644
Vector 4 Occ=1.000000D+00 E=-5.448617D+00
11645
MO Center= 2.8D-17, -1.6D-17, -7.7D-18, r^2= 8.2D-02
11646
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11647
----- ------------ --------------- ----- ------------ ---------------
11648
5 0.754853 1 P px 7 -0.579838 1 P pz
11651
Vector 5 Occ=1.000000D+00 E=-5.448617D+00
11652
MO Center= 7.9D-17, 9.2D-17, 1.2D-17, r^2= 8.2D-02
11653
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11654
----- ------------ --------------- ----- ------------ ---------------
11655
6 0.892517 1 P py 5 0.434130 1 P px
11657
Vector 6 Occ=1.000000D+00 E=-6.246579D-01
11658
MO Center= 7.3D-17, 6.0D-17, -3.6D-17, r^2= 1.2D+00
11659
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11660
----- ------------ --------------- ----- ------------ ---------------
11661
3 0.591522 1 P s 4 -0.487968 1 P s
11664
Vector 7 Occ=0.000000D+00 E=-1.586369D-02
11665
MO Center= -3.4D-18, -2.9D-17, -5.2D-18, r^2= 2.8D+00
11666
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11667
----- ------------ --------------- ----- ------------ ---------------
11668
13 0.595026 1 P pz 10 -0.428310 1 P pz
11669
11 -0.274483 1 P px 8 0.197577 1 P px
11672
Vector 8 Occ=0.000000D+00 E=-1.586369D-02
11673
MO Center= 6.1D-17, -3.0D-17, -8.4D-18, r^2= 2.8D+00
11674
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11675
----- ------------ --------------- ----- ------------ ---------------
11676
12 0.504742 1 P py 11 0.385032 1 P px
11677
9 -0.363322 1 P py 8 -0.277153 1 P px
11680
Vector 9 Occ=0.000000D+00 E=-1.586369D-02
11681
MO Center= -1.9D-17, 3.5D-17, 7.5D-18, r^2= 2.8D+00
11682
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11683
----- ------------ --------------- ----- ------------ ---------------
11684
11 0.453972 1 P px 12 -0.417890 1 P py
11685
8 -0.326777 1 P px 9 0.300805 1 P py
11686
13 0.221265 1 P pz 10 -0.159271 1 P pz
11688
Vector 10 Occ=0.000000D+00 E= 3.878489D-01
11689
MO Center= -3.2D-15, -5.7D-17, -4.0D-16, r^2= 3.5D+00
11690
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11691
----- ------------ --------------- ----- ------------ ---------------
11692
8 1.265870 1 P px 11 1.108694 1 P px
11695
Vector 11 Occ=0.000000D+00 E= 3.878489D-01
11696
MO Center= 4.9D-17, -1.2D-16, -2.4D-17, r^2= 3.5D+00
11697
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11698
----- ------------ --------------- ----- ------------ ---------------
11699
10 1.255480 1 P pz 13 1.099593 1 P pz
11700
7 -0.323139 1 P pz 9 0.182203 1 P py
11703
Vector 12 Occ=0.000000D+00 E= 3.878489D-01
11704
MO Center= -2.1D-17, -2.1D-15, 3.6D-16, r^2= 3.5D+00
11705
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11706
----- ------------ --------------- ----- ------------ ---------------
11707
9 1.255073 1 P py 12 1.099237 1 P py
11708
6 -0.323034 1 P py 10 -0.177737 1 P pz
11709
13 -0.155669 1 P pz
11711
Vector 13 Occ=0.000000D+00 E= 4.113681D-01
11712
MO Center= 3.2D-15, 2.2D-15, 5.6D-17, r^2= 3.0D+00
11713
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11714
----- ------------ --------------- ----- ------------ ---------------
11715
4 1.827532 1 P s 3 1.433755 1 P s
11716
14 -0.171176 1 P dxx 17 -0.171176 1 P dyy
11717
19 -0.171176 1 P dzz
11719
Vector 14 Occ=0.000000D+00 E= 9.322706D-01
11720
MO Center= -4.9D-16, -7.3D-17, -1.2D-16, r^2= 8.9D-01
11721
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11722
----- ------------ --------------- ----- ------------ ---------------
11723
16 1.277088 1 P dxz 15 0.963862 1 P dxy
11724
18 0.663055 1 P dyz
11726
Vector 15 Occ=0.000000D+00 E= 9.322706D-01
11727
MO Center= -1.3D-16, 2.1D-16, -4.1D-16, r^2= 8.9D-01
11728
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11729
----- ------------ --------------- ----- ------------ ---------------
11730
18 -1.141292 1 P dyz 16 1.108874 1 P dxz
11731
15 -0.683757 1 P dxy
11733
Vector 16 Occ=0.000000D+00 E= 9.322706D-01
11734
MO Center= 1.7D-16, 1.8D-16, -1.1D-16, r^2= 8.9D-01
11735
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11736
----- ------------ --------------- ----- ------------ ---------------
11737
15 1.242009 1 P dxy 18 -1.105718 1 P dyz
11738
16 -0.367340 1 P dxz 17 -0.181089 1 P dyy
11740
Vector 17 Occ=0.000000D+00 E= 9.322706D-01
11741
MO Center= 4.0D-16, 2.6D-16, -2.7D-17, r^2= 8.9D-01
11742
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11743
----- ------------ --------------- ----- ------------ ---------------
11744
17 -0.867724 1 P dyy 14 0.844278 1 P dxx
11745
15 -0.206282 1 P dxy
11747
Vector 18 Occ=0.000000D+00 E= 9.322706D-01
11748
MO Center= -9.1D-17, 1.0D-16, 1.5D-17, r^2= 8.9D-01
11749
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11750
----- ------------ --------------- ----- ------------ ---------------
11751
19 0.993674 1 P dzz 14 -0.531012 1 P dxx
11752
17 -0.462661 1 P dyy
11754
Vector 19 Occ=0.000000D+00 E= 3.578729D+00
11755
MO Center= 7.0D-18, -6.3D-18, -4.5D-19, r^2= 7.3D-01
11756
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11757
----- ------------ --------------- ----- ------------ ---------------
11758
3 5.907084 1 P s 14 2.587745 1 P dxx
11759
17 2.587745 1 P dyy 19 2.587745 1 P dzz
11760
2 0.624903 1 P s 1 0.202126 1 P s
11763
alpha - beta orbital overlaps
11764
-----------------------------
11767
alpha 1 2 3 4 5 6 7 8 9 10
11768
beta 1 2 3 4 5 6 8 9 7 10
11769
overlap 1.000 1.000 0.681 0.771 0.779 1.000 0.788 0.916 0.773 0.952
11772
alpha 11 12 13 14 15 16 17 18 19
11773
beta 12 11 13 16 14 15 18 17 19
11774
overlap 0.950 0.960 1.000 0.789 0.707 0.869 0.965 0.923 1.000
11776
--------------------------
11777
Expectation value of S2:
11778
--------------------------
11779
<S2> = 3.7505 (Exact = 3.7500)
11782
Task times cpu: 2.4s wall: 2.4s
11785
NWChem Input Module
11786
-------------------
11789
xc_inp: hfexch multiplicative factor not found.
11795
int_init: cando_txs set to always be F
11796
Caching 1-el integrals
11798
General Information
11799
-------------------
11800
SCF calculation type: DFT
11801
Wavefunction type: spin polarized.
11803
No. of electrons : 15
11804
Alpha electrons : 9
11807
Spin multiplicity: 4
11808
Use of symmetry is: off; symmetry adaption is: off
11809
Maximum number of iterations: 30
11810
AO basis - number of functions: 19
11811
number of shells: 8
11812
Convergence on energy requested: 1.00D-06
11813
Convergence on density requested: 1.00D-05
11814
Convergence on gradient requested: 5.00D-04
11818
Hartree-Fock (Exact) Exchange 1.000
11819
VWN V Correlation Functional 1.000 local
11823
Grid used for XC integration: medium
11824
Radial quadrature: Mura-Knowles
11825
Angular quadrature: Lebedev.
11826
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
11827
--- ---------- --------- --------- ---------
11829
Grid pruning is: on
11830
Number of quadrature shells: 88
11831
Spatial weights used: Erf1
11833
Convergence Information
11834
-----------------------
11835
Convergence aids based upon iterative change in
11836
total energy or number of iterations.
11837
Levelshifting, if invoked, occurs when the
11838
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
11839
DIIS, if invoked, will attempt to extrapolate
11840
using up to (NFOCK): 10 stored Fock matrices.
11842
Damping( 0%) Levelshifting(0.5) DIIS
11843
--------------- ------------------- ---------------
11844
dE on: start ASAP start
11845
dE off: 2 iters 30 iters 30 iters
11848
Screening Tolerance Information
11849
-------------------------------
11850
Density screening/tol_rho: 1.00D-10
11851
AO Gaussian exp screening on grid/accAOfunc: 14
11852
CD Gaussian exp screening on grid/accCDfunc: 20
11853
XC Gaussian exp screening on grid/accXCfunc: 20
11854
Schwarz screening/accCoul: 1.00D-08
11857
Superposition of Atomic Density Guess
11858
-------------------------------------
11860
Sum of atomic energies: -340.59105084
11862
Non-variational initial energy
11863
------------------------------
11865
Total energy = -340.302856
11866
1-e energy = -471.084403
11867
2-e energy = 130.781547
11871
Time after variat. SCF: 159.6
11872
Time prior to 1st pass: 159.6
11874
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
11875
Record size in doubles = 12289 No. of grid_pts per rec = 3070
11876
Max. records in memory = 20 Max. recs in file = 56134
11879
Memory utilization after 1st SCF pass:
11880
Heap Space remaining (MW): 12.86 12860840
11881
Stack Space remaining (MW): 13.11 13106944
11883
convergence iter energy DeltaE RMS-Dens Diis-err time
11884
---------------- ----- ----------------- --------- --------- --------- ------
11885
d= 0,ls=0.0,diis 1 -341.7500431160 -3.42D+02 1.79D-02 2.97D-02 160.0
11888
d= 0,ls=0.0,diis 2 -341.7708997439 -2.09D-02 3.13D-03 1.04D-03 160.4
11890
d= 0,ls=0.0,diis 3 -341.7718972664 -9.98D-04 9.90D-04 8.06D-05 160.7
11892
d= 0,ls=0.0,diis 4 -341.7720366810 -1.39D-04 5.51D-04 9.61D-06 161.1
11894
d= 0,ls=0.0,diis 5 -341.7720613764 -2.47D-05 4.11D-05 1.03D-07 161.5
11896
d= 0,ls=0.0,diis 6 -341.7720614496 -7.33D-08 2.22D-06 4.95D-10 161.9
11900
Total DFT energy = -341.772061449630
11901
One electron energy = -471.707338952795
11902
Coulomb energy = 153.664258093783
11903
Exchange-Corr. energy = -23.728980590618
11904
Nuclear repulsion energy = 0.000000000000
11906
Numeric. integr. density = 14.999999990424
11908
Total iterative time = 2.3s
11912
DFT Final Alpha Molecular Orbital Analysis
11913
------------------------------------------
11915
Vector 1 Occ=1.000000D+00 E=-8.006492D+01
11916
MO Center= -3.1D-18, -1.5D-18, -1.5D-18, r^2= 4.1D-03
11917
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11918
----- ------------ --------------- ----- ------------ ---------------
11921
Vector 2 Occ=1.000000D+00 E=-7.585483D+00
11922
MO Center= -1.2D-18, 5.9D-18, -6.2D-17, r^2= 8.9D-02
11923
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11924
----- ------------ --------------- ----- ------------ ---------------
11925
2 1.050898 1 P s 1 0.300770 1 P s
11927
Vector 3 Occ=1.000000D+00 E=-5.488631D+00
11928
MO Center= -2.9D-17, -8.0D-18, 1.9D-18, r^2= 8.2D-02
11929
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11930
----- ------------ --------------- ----- ------------ ---------------
11931
5 0.843420 1 P px 7 -0.507040 1 P pz
11934
Vector 4 Occ=1.000000D+00 E=-5.488631D+00
11935
MO Center= -3.1D-17, -6.6D-17, 1.7D-17, r^2= 8.2D-02
11936
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11937
----- ------------ --------------- ----- ------------ ---------------
11938
6 0.895935 1 P py 7 -0.433333 1 P pz
11940
Vector 5 Occ=1.000000D+00 E=-5.488631D+00
11941
MO Center= -7.8D-18, -2.1D-17, 6.2D-17, r^2= 8.2D-02
11942
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11943
----- ------------ --------------- ----- ------------ ---------------
11944
7 0.743074 1 P pz 5 0.528317 1 P px
11947
Vector 6 Occ=1.000000D+00 E=-8.718976D-01
11948
MO Center= 1.6D-17, 1.2D-17, 3.3D-16, r^2= 1.2D+00
11949
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11950
----- ------------ --------------- ----- ------------ ---------------
11951
3 0.589579 1 P s 4 -0.448540 1 P s
11954
Vector 7 Occ=1.000000D+00 E=-4.236691D-01
11955
MO Center= 1.3D-16, 8.5D-17, -8.1D-19, r^2= 1.8D+00
11956
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11957
----- ------------ --------------- ----- ------------ ---------------
11958
10 0.527313 1 P pz 8 -0.432539 1 P px
11959
9 -0.409054 1 P py 13 -0.220840 1 P pz
11960
11 0.181148 1 P px 7 -0.180098 1 P pz
11963
Vector 8 Occ=1.000000D+00 E=-4.236691D-01
11964
MO Center= -3.5D-17, -2.5D-16, 6.0D-17, r^2= 1.8D+00
11965
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11966
----- ------------ --------------- ----- ------------ ---------------
11967
9 0.676033 1 P py 10 0.380166 1 P pz
11968
12 -0.283124 1 P py 6 -0.230891 1 P py
11969
8 -0.175862 1 P px 13 -0.159214 1 P pz
11971
Vector 9 Occ=1.000000D+00 E=-4.236691D-01
11972
MO Center= -1.6D-16, 1.2D-16, 3.1D-17, r^2= 1.8D+00
11973
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11974
----- ------------ --------------- ----- ------------ ---------------
11975
8 0.643783 1 P px 10 0.458136 1 P pz
11976
11 -0.269618 1 P px 5 -0.219877 1 P px
11977
13 -0.191868 1 P pz 7 -0.156471 1 P pz
11979
Vector 10 Occ=0.000000D+00 E= 3.254383D-01
11980
MO Center= -2.6D-17, -4.6D-18, 6.0D-17, r^2= 4.6D+00
11981
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11982
----- ------------ --------------- ----- ------------ ---------------
11983
11 1.175639 1 P px 8 1.033917 1 P px
11984
12 0.389080 1 P py 9 0.342177 1 P py
11985
5 -0.247093 1 P px 13 0.152182 1 P pz
11987
Vector 11 Occ=0.000000D+00 E= 3.254383D-01
11988
MO Center= -1.4D-16, 2.5D-16, 8.6D-16, r^2= 4.6D+00
11989
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11990
----- ------------ --------------- ----- ------------ ---------------
11991
13 1.181216 1 P pz 10 1.038822 1 P pz
11992
12 0.310024 1 P py 9 0.272651 1 P py
11993
11 -0.255507 1 P px 7 -0.248265 1 P pz
11996
Vector 12 Occ=0.000000D+00 E= 3.254383D-01
11997
MO Center= -2.7D-16, 6.3D-16, -2.1D-16, r^2= 4.6D+00
11998
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11999
----- ------------ --------------- ----- ------------ ---------------
12000
12 1.144191 1 P py 9 1.006260 1 P py
12001
13 -0.371805 1 P pz 11 -0.330543 1 P px
12002
10 -0.326984 1 P pz 8 -0.290697 1 P px
12005
Vector 13 Occ=0.000000D+00 E= 3.826369D-01
12006
MO Center= 5.0D-16, -8.3D-16, -5.8D-16, r^2= 3.0D+00
12007
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12008
----- ------------ --------------- ----- ------------ ---------------
12009
4 1.837674 1 P s 3 1.457708 1 P s
12010
14 -0.154730 1 P dxx 17 -0.154730 1 P dyy
12011
19 -0.154730 1 P dzz
12013
Vector 14 Occ=0.000000D+00 E= 8.143307D-01
12014
MO Center= 1.5D-16, 1.7D-16, -2.0D-17, r^2= 8.9D-01
12015
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12016
----- ------------ --------------- ----- ------------ ---------------
12017
15 1.699645 1 P dxy 18 -0.238115 1 P dyz
12019
Vector 15 Occ=0.000000D+00 E= 8.143307D-01
12020
MO Center= -7.4D-18, 1.7D-16, -3.9D-17, r^2= 8.9D-01
12021
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12022
----- ------------ --------------- ----- ------------ ---------------
12023
18 1.710761 1 P dyz 15 0.221172 1 P dxy
12025
Vector 16 Occ=0.000000D+00 E= 8.143307D-01
12026
MO Center= 1.3D-16, -2.5D-17, 5.8D-17, r^2= 8.9D-01
12027
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12028
----- ------------ --------------- ----- ------------ ---------------
12029
16 1.709805 1 P dxz 14 -0.153610 1 P dxx
12031
Vector 17 Occ=0.000000D+00 E= 8.143307D-01
12032
MO Center= -4.8D-17, -1.5D-16, -1.7D-17, r^2= 8.9D-01
12033
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12034
----- ------------ --------------- ----- ------------ ---------------
12035
19 0.992867 1 P dzz 14 -0.509948 1 P dxx
12036
17 -0.482919 1 P dyy 16 -0.176188 1 P dxz
12038
Vector 18 Occ=0.000000D+00 E= 8.143307D-01
12039
MO Center= 1.1D-16, 1.4D-16, 1.1D-17, r^2= 8.9D-01
12040
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12041
----- ------------ --------------- ----- ------------ ---------------
12042
17 -0.866868 1 P dyy 14 0.832415 1 P dxx
12043
15 0.238090 1 P dxy 16 0.211991 1 P dxz
12045
Vector 19 Occ=0.000000D+00 E= 3.553797D+00
12046
MO Center= 4.2D-18, 6.4D-18, 6.3D-18, r^2= 7.4D-01
12047
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12048
----- ------------ --------------- ----- ------------ ---------------
12049
3 5.901330 1 P s 14 2.588617 1 P dxx
12050
17 2.588617 1 P dyy 19 2.588617 1 P dzz
12051
2 0.625390 1 P s 1 0.201866 1 P s
12054
DFT Final Beta Molecular Orbital Analysis
12055
-----------------------------------------
12057
Vector 1 Occ=1.000000D+00 E=-8.004279D+01
12058
MO Center= 4.4D-19, -1.8D-18, -2.2D-18, r^2= 4.1D-03
12059
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12060
----- ------------ --------------- ----- ------------ ---------------
12063
Vector 2 Occ=1.000000D+00 E=-7.563582D+00
12064
MO Center= 2.9D-17, -1.4D-17, 1.5D-16, r^2= 8.8D-02
12065
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12066
----- ------------ --------------- ----- ------------ ---------------
12067
2 1.051048 1 P s 1 0.300592 1 P s
12069
Vector 3 Occ=1.000000D+00 E=-5.448698D+00
12070
MO Center= 5.9D-17, -3.0D-18, 1.2D-18, r^2= 8.2D-02
12071
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12072
----- ------------ --------------- ----- ------------ ---------------
12073
6 0.957267 1 P py 5 -0.271133 1 P px
12075
Vector 4 Occ=1.000000D+00 E=-5.448698D+00
12076
MO Center= 5.1D-17, -1.1D-17, -1.4D-16, r^2= 8.2D-02
12077
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12078
----- ------------ --------------- ----- ------------ ---------------
12079
7 -0.719740 1 P pz 5 0.678116 1 P px
12081
Vector 5 Occ=1.000000D+00 E=-5.448698D+00
12082
MO Center= 1.5D-17, -5.8D-17, -1.1D-16, r^2= 8.2D-02
12083
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12084
----- ------------ --------------- ----- ------------ ---------------
12085
7 0.686911 1 P pz 5 0.680056 1 P px
12088
Vector 6 Occ=1.000000D+00 E=-6.251502D-01
12089
MO Center= 2.3D-16, 3.1D-16, -3.0D-16, r^2= 1.2D+00
12090
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12091
----- ------------ --------------- ----- ------------ ---------------
12092
3 0.591673 1 P s 4 -0.487535 1 P s
12095
Vector 7 Occ=0.000000D+00 E=-1.600522D-02
12096
MO Center= -9.9D-17, -3.4D-16, 4.5D-17, r^2= 2.8D+00
12097
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12098
----- ------------ --------------- ----- ------------ ---------------
12099
12 0.639935 1 P py 9 -0.462958 1 P py
12102
Vector 8 Occ=0.000000D+00 E=-1.600522D-02
12103
MO Center= -2.4D-16, 6.8D-17, 1.2D-16, r^2= 2.8D+00
12104
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12105
----- ------------ --------------- ----- ------------ ---------------
12106
11 0.645060 1 P px 8 -0.466665 1 P px
12109
Vector 9 Occ=0.000000D+00 E=-1.600522D-02
12110
MO Center= 3.3D-17, 6.9D-17, 3.1D-16, r^2= 2.8D+00
12111
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12112
----- ------------ --------------- ----- ------------ ---------------
12113
13 0.643361 1 P pz 10 -0.465436 1 P pz
12116
Vector 10 Occ=0.000000D+00 E= 3.879468D-01
12117
MO Center= 2.3D-16, -2.0D-16, -8.9D-17, r^2= 3.5D+00
12118
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12119
----- ------------ --------------- ----- ------------ ---------------
12120
8 1.078310 1 P px 11 0.945462 1 P px
12121
10 -0.665724 1 P pz 13 -0.583707 1 P pz
12122
5 -0.277477 1 P px 7 0.171308 1 P pz
12124
Vector 11 Occ=0.000000D+00 E= 3.879468D-01
12125
MO Center= -7.3D-17, 1.3D-16, -3.1D-16, r^2= 3.5D+00
12126
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12127
----- ------------ --------------- ----- ------------ ---------------
12128
10 1.080455 1 P pz 13 0.947342 1 P pz
12129
8 0.667113 1 P px 11 0.584924 1 P px
12130
7 -0.278029 1 P pz 5 -0.171666 1 P px
12132
Vector 12 Occ=0.000000D+00 E= 3.879468D-01
12133
MO Center= 8.5D-17, 1.3D-15, -2.5D-17, r^2= 3.5D+00
12134
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12135
----- ------------ --------------- ----- ------------ ---------------
12136
9 1.267257 1 P py 12 1.111130 1 P py
12139
Vector 13 Occ=0.000000D+00 E= 4.112953D-01
12140
MO Center= 7.2D-17, -1.0D-15, 4.3D-16, r^2= 3.0D+00
12141
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12142
----- ------------ --------------- ----- ------------ ---------------
12143
4 1.827648 1 P s 3 1.433680 1 P s
12144
14 -0.171145 1 P dxx 17 -0.171145 1 P dyy
12145
19 -0.171145 1 P dzz
12147
Vector 14 Occ=0.000000D+00 E= 9.317284D-01
12148
MO Center= -1.1D-16, 2.5D-16, -2.9D-16, r^2= 8.9D-01
12149
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12150
----- ------------ --------------- ----- ------------ ---------------
12151
18 1.558378 1 P dyz 16 -0.747276 1 P dxz
12153
Vector 15 Occ=0.000000D+00 E= 9.317284D-01
12154
MO Center= -2.2D-16, -1.7D-16, 1.2D-16, r^2= 8.9D-01
12155
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12156
----- ------------ --------------- ----- ------------ ---------------
12157
16 1.309833 1 P dxz 15 -0.927568 1 P dxy
12158
18 0.639585 1 P dyz
12160
Vector 16 Occ=0.000000D+00 E= 9.317284D-01
12161
MO Center= -5.4D-16, -3.3D-17, -1.4D-16, r^2= 8.9D-01
12162
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12163
----- ------------ --------------- ----- ------------ ---------------
12164
15 1.416465 1 P dxy 16 0.850304 1 P dxz
12165
18 0.378312 1 P dyz 17 -0.205636 1 P dyy
12167
Vector 17 Occ=0.000000D+00 E= 9.317284D-01
12168
MO Center= -1.3D-16, 2.0D-16, -6.8D-17, r^2= 8.9D-01
12169
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12170
----- ------------ --------------- ----- ------------ ---------------
12171
19 0.990522 1 P dzz 14 -0.500987 1 P dxx
12172
17 -0.489535 1 P dyy 15 -0.221134 1 P dxy
12174
Vector 18 Occ=0.000000D+00 E= 9.317284D-01
12175
MO Center= 1.5D-16, -4.1D-17, 1.4D-18, r^2= 8.9D-01
12176
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12177
----- ------------ --------------- ----- ------------ ---------------
12178
14 0.860518 1 P dxx 17 -0.842448 1 P dyy
12179
15 -0.290387 1 P dxy
12181
Vector 19 Occ=0.000000D+00 E= 3.578393D+00
12182
MO Center= 7.9D-18, -1.5D-18, -5.0D-18, r^2= 7.3D-01
12183
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12184
----- ------------ --------------- ----- ------------ ---------------
12185
3 5.907088 1 P s 14 2.587746 1 P dxx
12186
17 2.587746 1 P dyy 19 2.587746 1 P dzz
12187
2 0.624916 1 P s 1 0.202128 1 P s
12190
alpha - beta orbital overlaps
12191
-----------------------------
12194
alpha 1 2 3 4 5 6 7 8 9 10
12195
beta 1 2 4 3 5 6 7 7 8 10
12196
overlap 1.000 1.000 0.917 0.916 0.974 1.000 0.656 0.702 0.841 0.690
12199
alpha 11 12 13 14 15 16 17 18 19
12200
beta 11 12 13 16 14 15 17 18 19
12201
overlap 0.673 0.878 1.000 0.758 0.886 0.758 0.989 0.934 1.000
12203
--------------------------
12204
Expectation value of S2:
12205
--------------------------
12206
<S2> = 3.7505 (Exact = 3.7500)
12209
Task times cpu: 2.4s wall: 2.4s
12212
NWChem Input Module
12213
-------------------
12216
xc_inp: hfexch multiplicative factor not found.
12222
int_init: cando_txs set to always be F
12223
Caching 1-el integrals
12225
General Information
12226
-------------------
12227
SCF calculation type: DFT
12228
Wavefunction type: spin polarized.
12230
No. of electrons : 15
12231
Alpha electrons : 9
12234
Spin multiplicity: 4
12235
Use of symmetry is: off; symmetry adaption is: off
12236
Maximum number of iterations: 30
12237
AO basis - number of functions: 19
12238
number of shells: 8
12239
Convergence on energy requested: 1.00D-06
12240
Convergence on density requested: 1.00D-05
12241
Convergence on gradient requested: 5.00D-04
12245
Hartree-Fock (Exact) Exchange 1.000
12246
Perdew 1991 LDA Correlation Functional 1.000 local
12250
Grid used for XC integration: medium
12251
Radial quadrature: Mura-Knowles
12252
Angular quadrature: Lebedev.
12253
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
12254
--- ---------- --------- --------- ---------
12256
Grid pruning is: on
12257
Number of quadrature shells: 88
12258
Spatial weights used: Erf1
12260
Convergence Information
12261
-----------------------
12262
Convergence aids based upon iterative change in
12263
total energy or number of iterations.
12264
Levelshifting, if invoked, occurs when the
12265
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
12266
DIIS, if invoked, will attempt to extrapolate
12267
using up to (NFOCK): 10 stored Fock matrices.
12269
Damping( 0%) Levelshifting(0.5) DIIS
12270
--------------- ------------------- ---------------
12271
dE on: start ASAP start
12272
dE off: 2 iters 30 iters 30 iters
12275
Screening Tolerance Information
12276
-------------------------------
12277
Density screening/tol_rho: 1.00D-10
12278
AO Gaussian exp screening on grid/accAOfunc: 14
12279
CD Gaussian exp screening on grid/accCDfunc: 20
12280
XC Gaussian exp screening on grid/accXCfunc: 20
12281
Schwarz screening/accCoul: 1.00D-08
12284
Superposition of Atomic Density Guess
12285
-------------------------------------
12287
Sum of atomic energies: -340.59105084
12289
Non-variational initial energy
12290
------------------------------
12292
Total energy = -340.302856
12293
1-e energy = -471.084403
12294
2-e energy = 130.781547
12298
Time after variat. SCF: 162.0
12299
Time prior to 1st pass: 162.0
12301
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
12302
Record size in doubles = 12289 No. of grid_pts per rec = 3070
12303
Max. records in memory = 20 Max. recs in file = 56134
12306
Memory utilization after 1st SCF pass:
12307
Heap Space remaining (MW): 12.86 12860840
12308
Stack Space remaining (MW): 13.11 13106944
12310
convergence iter energy DeltaE RMS-Dens Diis-err time
12311
---------------- ----- ----------------- --------- --------- --------- ------
12312
d= 0,ls=0.0,diis 1 -341.7443708041 -3.42D+02 1.79D-02 2.95D-02 162.4
12315
d= 0,ls=0.0,diis 2 -341.7651442595 -2.08D-02 3.13D-03 1.03D-03 162.7
12317
d= 0,ls=0.0,diis 3 -341.7661399163 -9.96D-04 9.91D-04 8.07D-05 163.1
12319
d= 0,ls=0.0,diis 4 -341.7662802243 -1.40D-04 5.55D-04 9.70D-06 163.5
12321
d= 0,ls=0.0,diis 5 -341.7663053475 -2.51D-05 4.17D-05 1.06D-07 163.8
12323
d= 0,ls=0.0,diis 6 -341.7663054233 -7.58D-08 2.24D-06 5.03D-10 164.2
12327
Total DFT energy = -341.766305423287
12328
One electron energy = -471.704395617123
12329
Coulomb energy = 153.661045810579
12330
Exchange-Corr. energy = -23.722955616743
12331
Nuclear repulsion energy = 0.000000000000
12333
Numeric. integr. density = 14.999999990412
12335
Total iterative time = 2.2s
12339
DFT Final Alpha Molecular Orbital Analysis
12340
------------------------------------------
12342
Vector 1 Occ=1.000000D+00 E=-8.006479D+01
12343
MO Center= 2.0D-18, 7.3D-18, 3.2D-18, r^2= 4.1D-03
12344
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12345
----- ------------ --------------- ----- ------------ ---------------
12348
Vector 2 Occ=1.000000D+00 E=-7.585209D+00
12349
MO Center= 5.3D-18, 9.3D-18, 5.6D-18, r^2= 8.9D-02
12350
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12351
----- ------------ --------------- ----- ------------ ---------------
12352
2 1.050898 1 P s 1 0.300769 1 P s
12354
Vector 3 Occ=1.000000D+00 E=-5.488357D+00
12355
MO Center= -2.6D-17, -6.5D-17, 2.9D-17, r^2= 8.2D-02
12356
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12357
----- ------------ --------------- ----- ------------ ---------------
12358
7 -0.713914 1 P pz 6 0.694780 1 P py
12360
Vector 4 Occ=1.000000D+00 E=-5.488357D+00
12361
MO Center= -4.1D-17, 5.4D-17, 1.8D-17, r^2= 8.2D-02
12362
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12363
----- ------------ --------------- ----- ------------ ---------------
12364
5 0.889258 1 P px 7 -0.357434 1 P pz
12367
Vector 5 Occ=1.000000D+00 E=-5.488357D+00
12368
MO Center= 4.6D-17, 3.3D-17, 7.2D-17, r^2= 8.2D-02
12369
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12370
----- ------------ --------------- ----- ------------ ---------------
12371
6 0.660166 1 P py 7 0.599661 1 P pz
12374
Vector 6 Occ=1.000000D+00 E=-8.715452D-01
12375
MO Center= -1.6D-16, -4.0D-18, 1.1D-16, r^2= 1.2D+00
12376
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12377
----- ------------ --------------- ----- ------------ ---------------
12378
3 0.589513 1 P s 4 -0.448668 1 P s
12381
Vector 7 Occ=1.000000D+00 E=-4.233482D-01
12382
MO Center= 2.4D-16, 2.2D-16, -6.2D-18, r^2= 1.8D+00
12383
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12384
----- ------------ --------------- ----- ------------ ---------------
12385
8 0.791537 1 P px 11 -0.331779 1 P px
12388
Vector 8 Occ=1.000000D+00 E=-4.233482D-01
12389
MO Center= 5.3D-17, -4.5D-17, 2.0D-16, r^2= 1.8D+00
12390
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12391
----- ------------ --------------- ----- ------------ ---------------
12392
10 0.721160 1 P pz 9 0.334682 1 P py
12393
13 -0.302280 1 P pz 7 -0.246320 1 P pz
12395
Vector 9 Occ=1.000000D+00 E=-4.233482D-01
12396
MO Center= 2.2D-16, 3.9D-17, -7.9D-17, r^2= 1.8D+00
12397
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12398
----- ------------ --------------- ----- ------------ ---------------
12399
9 0.717646 1 P py 10 -0.334089 1 P pz
12400
12 -0.300807 1 P py 6 -0.245120 1 P py
12402
Vector 10 Occ=0.000000D+00 E= 3.256372D-01
12403
MO Center= -8.1D-16, -1.8D-16, -1.1D-16, r^2= 4.6D+00
12404
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12405
----- ------------ --------------- ----- ------------ ---------------
12406
11 1.240975 1 P px 8 1.091556 1 P px
12409
Vector 11 Occ=0.000000D+00 E= 3.256372D-01
12410
MO Center= 1.8D-17, -2.1D-16, -1.2D-16, r^2= 4.6D+00
12411
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12412
----- ------------ --------------- ----- ------------ ---------------
12413
12 1.065364 1 P py 9 0.937089 1 P py
12414
13 0.636785 1 P pz 10 0.560113 1 P pz
12417
Vector 12 Occ=0.000000D+00 E= 3.256372D-01
12418
MO Center= -7.0D-17, 3.6D-16, -6.1D-16, r^2= 4.6D+00
12419
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12420
----- ------------ --------------- ----- ------------ ---------------
12421
13 1.069587 1 P pz 10 0.940804 1 P pz
12422
12 -0.641903 1 P py 9 -0.564615 1 P py
12425
Vector 13 Occ=0.000000D+00 E= 3.828643D-01
12426
MO Center= 8.1D-16, -2.6D-16, 6.6D-16, r^2= 3.0D+00
12427
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12428
----- ------------ --------------- ----- ------------ ---------------
12429
4 1.837642 1 P s 3 1.457723 1 P s
12430
14 -0.154743 1 P dxx 17 -0.154743 1 P dyy
12431
19 -0.154743 1 P dzz
12433
Vector 14 Occ=0.000000D+00 E= 8.146788D-01
12434
MO Center= 7.7D-17, 2.7D-16, -9.6D-17, r^2= 8.9D-01
12435
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12436
----- ------------ --------------- ----- ------------ ---------------
12437
18 1.668603 1 P dyz 16 0.408049 1 P dxz
12438
15 -0.213549 1 P dxy
12440
Vector 15 Occ=0.000000D+00 E= 8.146788D-01
12441
MO Center= 7.9D-17, -2.6D-17, 1.6D-16, r^2= 8.9D-01
12442
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12443
----- ------------ --------------- ----- ------------ ---------------
12444
16 1.653938 1 P dxz 18 -0.439749 1 P dyz
12445
15 -0.262557 1 P dxy
12447
Vector 16 Occ=0.000000D+00 E= 8.146788D-01
12448
MO Center= -1.0D-16, 2.7D-16, 2.7D-16, r^2= 8.9D-01
12449
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12450
----- ------------ --------------- ----- ------------ ---------------
12451
15 1.349080 1 P dxy 19 0.593164 1 P dzz
12452
17 -0.421771 1 P dyy 16 0.226818 1 P dxz
12453
14 -0.171393 1 P dxx
12455
Vector 17 Occ=0.000000D+00 E= 8.146788D-01
12456
MO Center= 9.4D-17, 3.3D-17, 1.6D-16, r^2= 8.9D-01
12457
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12458
----- ------------ --------------- ----- ------------ ---------------
12459
15 0.843086 1 P dxy 19 -0.767488 1 P dzz
12460
14 0.726418 1 P dxx 16 0.202007 1 P dxz
12462
Vector 18 Occ=0.000000D+00 E= 8.146788D-01
12463
MO Center= 1.1D-16, 3.0D-16, 1.1D-17, r^2= 8.9D-01
12464
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12465
----- ------------ --------------- ----- ------------ ---------------
12466
17 0.905639 1 P dyy 14 -0.664118 1 P dxx
12467
15 0.595525 1 P dxy 19 -0.241521 1 P dzz
12469
Vector 19 Occ=0.000000D+00 E= 3.554091D+00
12470
MO Center= 2.1D-17, 1.4D-17, 1.8D-19, r^2= 7.4D-01
12471
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12472
----- ------------ --------------- ----- ------------ ---------------
12473
3 5.901332 1 P s 14 2.588617 1 P dxx
12474
17 2.588617 1 P dyy 19 2.588617 1 P dzz
12475
2 0.625388 1 P s 1 0.201865 1 P s
12478
DFT Final Beta Molecular Orbital Analysis
12479
-----------------------------------------
12481
Vector 1 Occ=1.000000D+00 E=-8.004266D+01
12482
MO Center= 8.8D-20, -4.3D-18, 1.9D-18, r^2= 4.1D-03
12483
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12484
----- ------------ --------------- ----- ------------ ---------------
12487
Vector 2 Occ=1.000000D+00 E=-7.563325D+00
12488
MO Center= -4.2D-17, -1.1D-16, 1.6D-16, r^2= 8.8D-02
12489
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12490
----- ------------ --------------- ----- ------------ ---------------
12491
2 1.051043 1 P s 1 0.300590 1 P s
12493
Vector 3 Occ=1.000000D+00 E=-5.448449D+00
12494
MO Center= 1.0D-16, -3.7D-18, -8.2D-17, r^2= 8.2D-02
12495
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12496
----- ------------ --------------- ----- ------------ ---------------
12497
7 0.790536 1 P pz 5 -0.547045 1 P px
12500
Vector 4 Occ=1.000000D+00 E=-5.448449D+00
12501
MO Center= -3.3D-17, 7.9D-17, -2.2D-17, r^2= 8.2D-02
12502
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12503
----- ------------ --------------- ----- ------------ ---------------
12504
6 0.931670 1 P py 5 0.349925 1 P px
12506
Vector 5 Occ=1.000000D+00 E=-5.448449D+00
12507
MO Center= 1.1D-18, -7.7D-17, -6.9D-17, r^2= 8.2D-02
12508
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12509
----- ------------ --------------- ----- ------------ ---------------
12510
5 0.757704 1 P px 7 0.604574 1 P pz
12513
Vector 6 Occ=1.000000D+00 E=-6.254250D-01
12514
MO Center= 1.1D-16, -1.7D-16, -3.2D-16, r^2= 1.2D+00
12515
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12516
----- ------------ --------------- ----- ------------ ---------------
12517
3 0.591453 1 P s 4 -0.487545 1 P s
12520
Vector 7 Occ=0.000000D+00 E=-1.616929D-02
12521
MO Center= 6.6D-16, 4.1D-17, 1.1D-16, r^2= 2.8D+00
12522
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12523
----- ------------ --------------- ----- ------------ ---------------
12524
11 0.605109 1 P px 8 -0.438782 1 P px
12525
12 0.242126 1 P py 5 0.178166 1 P px
12528
Vector 8 Occ=0.000000D+00 E=-1.616929D-02
12529
MO Center= -1.4D-16, 4.4D-16, 3.8D-17, r^2= 2.8D+00
12530
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12531
----- ------------ --------------- ----- ------------ ---------------
12532
12 0.599500 1 P py 9 -0.434715 1 P py
12533
11 -0.246719 1 P px 8 0.178903 1 P px
12536
Vector 9 Occ=0.000000D+00 E=-1.616929D-02
12537
MO Center= -5.2D-17, -8.8D-17, 1.8D-16, r^2= 2.8D+00
12538
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12539
----- ------------ --------------- ----- ------------ ---------------
12540
13 0.646385 1 P pz 10 -0.468713 1 P pz
12543
Vector 10 Occ=0.000000D+00 E= 3.880174D-01
12544
MO Center= -1.1D-15, -1.4D-16, -1.3D-17, r^2= 3.5D+00
12545
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12546
----- ------------ --------------- ----- ------------ ---------------
12547
8 1.242059 1 P px 11 1.089593 1 P px
12548
5 -0.319587 1 P px 10 0.262428 1 P pz
12551
Vector 11 Occ=0.000000D+00 E= 3.880174D-01
12552
MO Center= 1.3D-15, 7.7D-17, -3.2D-15, r^2= 3.5D+00
12553
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12554
----- ------------ --------------- ----- ------------ ---------------
12555
10 1.239977 1 P pz 13 1.087766 1 P pz
12556
7 -0.319051 1 P pz 8 -0.261089 1 P px
12557
11 -0.229040 1 P px
12559
Vector 12 Occ=0.000000D+00 E= 3.880174D-01
12560
MO Center= 1.8D-16, -4.5D-15, -4.0D-16, r^2= 3.5D+00
12561
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12562
----- ------------ --------------- ----- ------------ ---------------
12563
9 1.267085 1 P py 12 1.111547 1 P py
12566
Vector 13 Occ=0.000000D+00 E= 4.111892D-01
12567
MO Center= 4.3D-16, 4.5D-15, 3.7D-15, r^2= 3.0D+00
12568
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12569
----- ------------ --------------- ----- ------------ ---------------
12570
4 1.827645 1 P s 3 1.433566 1 P s
12571
14 -0.171197 1 P dxx 17 -0.171197 1 P dyy
12572
19 -0.171197 1 P dzz
12574
Vector 14 Occ=0.000000D+00 E= 9.314289D-01
12575
MO Center= -9.0D-16, 4.2D-16, -4.2D-16, r^2= 8.9D-01
12576
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12577
----- ------------ --------------- ----- ------------ ---------------
12578
16 1.565530 1 P dxz 18 -0.736767 1 P dyz
12580
Vector 15 Occ=0.000000D+00 E= 9.314289D-01
12581
MO Center= -1.6D-16, -4.5D-16, 2.1D-16, r^2= 8.9D-01
12582
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12583
----- ------------ --------------- ----- ------------ ---------------
12584
18 1.561773 1 P dyz 16 0.729256 1 P dxz
12585
15 0.151170 1 P dxy
12587
Vector 16 Occ=0.000000D+00 E= 9.314289D-01
12588
MO Center= -1.9D-16, 1.9D-16, -1.3D-16, r^2= 8.9D-01
12589
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12590
----- ------------ --------------- ----- ------------ ---------------
12591
15 1.568325 1 P dxy 19 0.402422 1 P dzz
12592
17 -0.294226 1 P dyy
12594
Vector 17 Occ=0.000000D+00 E= 9.314289D-01
12595
MO Center= 8.0D-17, 4.7D-16, 9.1D-17, r^2= 8.9D-01
12596
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12597
----- ------------ --------------- ----- ------------ ---------------
12598
17 0.836988 1 P dyy 19 -0.747153 1 P dzz
12599
15 0.677418 1 P dxy
12601
Vector 18 Occ=0.000000D+00 E= 9.314289D-01
12602
MO Center= -6.8D-16, -5.0D-17, 4.4D-17, r^2= 8.9D-01
12603
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12604
----- ------------ --------------- ----- ------------ ---------------
12605
14 0.988132 1 P dxx 19 -0.528214 1 P dzz
12606
17 -0.459918 1 P dyy 15 0.241016 1 P dxy
12608
Vector 19 Occ=0.000000D+00 E= 3.578304D+00
12609
MO Center= 1.1D-17, 3.8D-18, 1.5D-17, r^2= 7.3D-01
12610
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12611
----- ------------ --------------- ----- ------------ ---------------
12612
3 5.907138 1 P s 14 2.587743 1 P dxx
12613
17 2.587743 1 P dyy 19 2.587743 1 P dzz
12614
2 0.624934 1 P s 1 0.202134 1 P s
12617
alpha - beta orbital overlaps
12618
-----------------------------
12621
alpha 1 2 3 4 5 6 7 8 9 10
12622
beta 1 2 4 3 4 6 7 9 8 10
12623
overlap 1.000 1.000 0.678 0.847 0.731 1.000 0.918 0.805 0.780 0.952
12626
alpha 11 12 13 14 15 16 17 18 19
12627
beta 12 11 13 15 14 16 18 17 19
12628
overlap 0.852 0.841 1.000 0.959 0.970 0.949 0.810 0.798 1.000
12630
--------------------------
12631
Expectation value of S2:
12632
--------------------------
12633
<S2> = 3.7505 (Exact = 3.7500)
12636
Task times cpu: 2.3s wall: 2.4s
12639
NWChem Input Module
12640
-------------------
12643
xc_inp: hfexch multiplicative factor not found.
12649
int_init: cando_txs set to always be F
12650
Caching 1-el integrals
12652
General Information
12653
-------------------
12654
SCF calculation type: DFT
12655
Wavefunction type: spin polarized.
12657
No. of electrons : 15
12658
Alpha electrons : 9
12661
Spin multiplicity: 4
12662
Use of symmetry is: off; symmetry adaption is: off
12663
Maximum number of iterations: 30
12664
AO basis - number of functions: 19
12665
number of shells: 8
12666
Convergence on energy requested: 1.00D-06
12667
Convergence on density requested: 1.00D-05
12668
Convergence on gradient requested: 5.00D-04
12672
Hartree-Fock (Exact) Exchange 1.000
12673
Lee-Yang-Parr Correlation Functional 1.000
12677
Grid used for XC integration: medium
12678
Radial quadrature: Mura-Knowles
12679
Angular quadrature: Lebedev.
12680
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
12681
--- ---------- --------- --------- ---------
12683
Grid pruning is: on
12684
Number of quadrature shells: 88
12685
Spatial weights used: Erf1
12687
Convergence Information
12688
-----------------------
12689
Convergence aids based upon iterative change in
12690
total energy or number of iterations.
12691
Levelshifting, if invoked, occurs when the
12692
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
12693
DIIS, if invoked, will attempt to extrapolate
12694
using up to (NFOCK): 10 stored Fock matrices.
12696
Damping( 0%) Levelshifting(0.5) DIIS
12697
--------------- ------------------- ---------------
12698
dE on: start ASAP start
12699
dE off: 2 iters 30 iters 30 iters
12702
Screening Tolerance Information
12703
-------------------------------
12704
Density screening/tol_rho: 1.00D-10
12705
AO Gaussian exp screening on grid/accAOfunc: 14
12706
CD Gaussian exp screening on grid/accCDfunc: 20
12707
XC Gaussian exp screening on grid/accXCfunc: 20
12708
Schwarz screening/accCoul: 1.00D-08
12711
Superposition of Atomic Density Guess
12712
-------------------------------------
12714
Sum of atomic energies: -340.59105084
12716
Non-variational initial energy
12717
------------------------------
12719
Total energy = -340.302856
12720
1-e energy = -471.084403
12721
2-e energy = 130.781547
12725
Time after variat. SCF: 164.3
12726
Time prior to 1st pass: 164.3
12728
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
12729
Record size in doubles = 12289 No. of grid_pts per rec = 3070
12730
Max. records in memory = 20 Max. recs in file = 56134
12733
Memory utilization after 1st SCF pass:
12734
Heap Space remaining (MW): 12.86 12860840
12735
Stack Space remaining (MW): 13.11 13106944
12737
convergence iter energy DeltaE RMS-Dens Diis-err time
12738
---------------- ----- ----------------- --------- --------- --------- ------
12739
d= 0,ls=0.0,diis 1 -341.2011705388 -3.41D+02 1.69D-02 2.55D-02 165.2
12742
d= 0,ls=0.0,diis 2 -341.2196504169 -1.85D-02 2.88D-03 8.61D-04 166.1
12744
d= 0,ls=0.0,diis 3 -341.2204899027 -8.39D-04 8.83D-04 6.38D-05 167.0
12746
d= 0,ls=0.0,diis 4 -341.2205991753 -1.09D-04 4.73D-04 7.19D-06 167.9
12748
d= 0,ls=0.0,diis 5 -341.2206174638 -1.83D-05 3.53D-05 7.89D-08 168.8
12750
d= 0,ls=0.0,diis 6 -341.2206175162 -5.24D-08 2.39D-06 4.99D-10 169.8
12754
Total DFT energy = -341.220617516228
12755
One electron energy = -471.590631464222
12756
Coulomb energy = 153.534742658851
12757
Exchange-Corr. energy = -23.164728710857
12758
Nuclear repulsion energy = 0.000000000000
12760
Numeric. integr. density = 14.999999989923
12762
Total iterative time = 5.5s
12766
DFT Final Alpha Molecular Orbital Analysis
12767
------------------------------------------
12769
Vector 1 Occ=1.000000D+00 E=-8.001150D+01
12770
MO Center= 7.4D-18, -5.3D-18, -5.9D-18, r^2= 4.1D-03
12771
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12772
----- ------------ --------------- ----- ------------ ---------------
12775
Vector 2 Occ=1.000000D+00 E=-7.554451D+00
12776
MO Center= -1.1D-16, -1.7D-17, 1.3D-16, r^2= 8.9D-02
12777
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12778
----- ------------ --------------- ----- ------------ ---------------
12779
2 1.050353 1 P s 1 0.300648 1 P s
12781
Vector 3 Occ=1.000000D+00 E=-5.458106D+00
12782
MO Center= -3.4D-17, 1.1D-17, -1.2D-17, r^2= 8.2D-02
12783
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12784
----- ------------ --------------- ----- ------------ ---------------
12785
6 0.967168 1 P py 7 -0.239228 1 P pz
12787
Vector 4 Occ=1.000000D+00 E=-5.458106D+00
12788
MO Center= 3.5D-17, -1.2D-17, -8.7D-17, r^2= 8.2D-02
12789
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12790
----- ------------ --------------- ----- ------------ ---------------
12791
7 0.960722 1 P pz 6 0.245094 1 P py
12793
Vector 5 Occ=1.000000D+00 E=-5.458106D+00
12794
MO Center= 1.1D-16, -1.4D-17, 4.0D-17, r^2= 8.2D-02
12795
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12796
----- ------------ --------------- ----- ------------ ---------------
12799
Vector 6 Occ=1.000000D+00 E=-8.504294D-01
12800
MO Center= 8.1D-17, 2.4D-16, -2.4D-16, r^2= 1.2D+00
12801
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12802
----- ------------ --------------- ----- ------------ ---------------
12803
3 0.589321 1 P s 4 -0.452319 1 P s
12806
Vector 7 Occ=1.000000D+00 E=-4.030844D-01
12807
MO Center= -5.5D-17, 2.4D-16, 3.8D-17, r^2= 1.8D+00
12808
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12809
----- ------------ --------------- ----- ------------ ---------------
12810
8 0.779022 1 P px 11 -0.337726 1 P px
12813
Vector 8 Occ=1.000000D+00 E=-4.030844D-01
12814
MO Center= 2.0D-17, 1.6D-16, 1.9D-16, r^2= 1.8D+00
12815
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12816
----- ------------ --------------- ----- ------------ ---------------
12817
10 0.689407 1 P pz 9 0.371938 1 P py
12818
13 -0.298875 1 P pz 7 -0.236585 1 P pz
12819
12 -0.161244 1 P py
12821
Vector 9 Occ=1.000000D+00 E=-4.030844D-01
12822
MO Center= 5.2D-18, -2.8D-16, -1.1D-17, r^2= 1.8D+00
12823
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12824
----- ------------ --------------- ----- ------------ ---------------
12825
9 0.693689 1 P py 10 -0.364268 1 P pz
12826
12 -0.300731 1 P py 6 -0.238054 1 P py
12829
Vector 10 Occ=0.000000D+00 E= 3.399044D-01
12830
MO Center= -4.7D-16, -1.3D-16, -1.9D-16, r^2= 4.5D+00
12831
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12832
----- ------------ --------------- ----- ------------ ---------------
12833
11 1.223413 1 P px 8 1.083192 1 P px
12834
5 -0.259846 1 P px 13 0.174732 1 P pz
12835
10 0.154705 1 P pz 12 0.153912 1 P py
12837
Vector 11 Occ=0.000000D+00 E= 3.399044D-01
12838
MO Center= 6.4D-17, -8.1D-17, 3.1D-16, r^2= 4.5D+00
12839
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12840
----- ------------ --------------- ----- ------------ ---------------
12841
13 1.190930 1 P pz 10 1.054432 1 P pz
12842
12 -0.341285 1 P py 9 -0.302168 1 P py
12845
Vector 12 Occ=0.000000D+00 E= 3.399044D-01
12846
MO Center= -3.8D-17, 2.1D-16, -1.6D-17, r^2= 4.5D+00
12847
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12848
----- ------------ --------------- ----- ------------ ---------------
12849
12 1.187769 1 P py 9 1.051633 1 P py
12850
13 0.319551 1 P pz 10 0.282926 1 P pz
12851
6 -0.252276 1 P py 11 -0.195068 1 P px
12854
Vector 13 Occ=0.000000D+00 E= 3.985092D-01
12855
MO Center= 6.1D-16, -9.6D-17, -4.1D-16, r^2= 3.0D+00
12856
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12857
----- ------------ --------------- ----- ------------ ---------------
12858
4 1.836749 1 P s 3 1.458708 1 P s
12859
14 -0.154878 1 P dxx 17 -0.154878 1 P dyy
12860
19 -0.154878 1 P dzz
12862
Vector 14 Occ=0.000000D+00 E= 8.349959D-01
12863
MO Center= 8.6D-17, 1.7D-16, 2.6D-16, r^2= 8.9D-01
12864
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12865
----- ------------ --------------- ----- ------------ ---------------
12866
18 1.540536 1 P dyz 16 0.640732 1 P dxz
12867
15 0.463135 1 P dxy
12869
Vector 15 Occ=0.000000D+00 E= 8.349959D-01
12870
MO Center= -2.6D-17, 2.6D-16, -1.6D-18, r^2= 8.9D-01
12871
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12872
----- ------------ --------------- ----- ------------ ---------------
12873
15 1.662613 1 P dxy 18 -0.464541 1 P dyz
12875
Vector 16 Occ=0.000000D+00 E= 8.349959D-01
12876
MO Center= -2.8D-16, 8.4D-17, 3.9D-16, r^2= 8.9D-01
12877
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12878
----- ------------ --------------- ----- ------------ ---------------
12879
16 1.605209 1 P dxz 18 -0.640820 1 P dyz
12881
Vector 17 Occ=0.000000D+00 E= 8.349959D-01
12882
MO Center= -1.5D-17, -6.1D-17, 3.5D-17, r^2= 8.9D-01
12883
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12884
----- ------------ --------------- ----- ------------ ---------------
12885
19 -0.899572 1 P dzz 17 0.823422 1 P dyy
12887
Vector 18 Occ=0.000000D+00 E= 8.349959D-01
12888
MO Center= -1.3D-18, 7.3D-18, -3.2D-17, r^2= 8.9D-01
12889
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12890
----- ------------ --------------- ----- ------------ ---------------
12891
14 0.996439 1 P dxx 17 -0.563314 1 P dyy
12892
19 -0.433124 1 P dzz
12894
Vector 19 Occ=0.000000D+00 E= 3.573446D+00
12895
MO Center= -3.6D-18, 1.1D-17, 8.9D-19, r^2= 7.4D-01
12896
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12897
----- ------------ --------------- ----- ------------ ---------------
12898
3 5.901175 1 P s 14 2.588644 1 P dxx
12899
17 2.588644 1 P dyy 19 2.588644 1 P dzz
12900
2 0.625842 1 P s 1 0.202038 1 P s
12903
DFT Final Beta Molecular Orbital Analysis
12904
-----------------------------------------
12906
Vector 1 Occ=1.000000D+00 E=-7.998923D+01
12907
MO Center= 4.6D-18, -1.8D-18, -6.8D-19, r^2= 4.1D-03
12908
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12909
----- ------------ --------------- ----- ------------ ---------------
12912
Vector 2 Occ=1.000000D+00 E=-7.532963D+00
12913
MO Center= 3.8D-17, -1.2D-16, 7.3D-17, r^2= 8.9D-02
12914
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12915
----- ------------ --------------- ----- ------------ ---------------
12916
2 1.050264 1 P s 1 0.300388 1 P s
12918
Vector 3 Occ=1.000000D+00 E=-5.418655D+00
12919
MO Center= 9.3D-17, 2.6D-17, 6.7D-17, r^2= 8.3D-02
12920
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12921
----- ------------ --------------- ----- ------------ ---------------
12922
5 0.609698 1 P px 7 0.607405 1 P pz
12925
Vector 4 Occ=1.000000D+00 E=-5.418655D+00
12926
MO Center= 7.3D-18, 6.6D-18, -6.2D-17, r^2= 8.3D-02
12927
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12928
----- ------------ --------------- ----- ------------ ---------------
12929
7 0.789392 1 P pz 6 -0.438608 1 P py
12932
Vector 5 Occ=1.000000D+00 E=-5.418655D+00
12933
MO Center= -4.4D-17, 7.4D-17, -2.4D-18, r^2= 8.3D-02
12934
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12935
----- ------------ --------------- ----- ------------ ---------------
12936
6 0.740469 1 P py 5 -0.666172 1 P px
12938
Vector 6 Occ=1.000000D+00 E=-6.123508D-01
12939
MO Center= -1.0D-16, 6.6D-17, -1.8D-16, r^2= 1.2D+00
12940
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12941
----- ------------ --------------- ----- ------------ ---------------
12942
3 0.602673 1 P s 4 -0.483841 1 P s
12945
Vector 7 Occ=0.000000D+00 E=-2.341939D-03
12946
MO Center= -3.0D-17, -1.1D-17, -4.4D-17, r^2= 2.8D+00
12947
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12948
----- ------------ --------------- ----- ------------ ---------------
12949
12 0.637860 1 P py 9 -0.458471 1 P py
12952
Vector 8 Occ=0.000000D+00 E=-2.341939D-03
12953
MO Center= 2.4D-16, -4.8D-16, 2.1D-16, r^2= 2.8D+00
12954
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12955
----- ------------ --------------- ----- ------------ ---------------
12956
11 0.543413 1 P px 8 -0.390586 1 P px
12957
13 0.367186 1 P pz 10 -0.263921 1 P pz
12960
Vector 9 Occ=0.000000D+00 E=-2.341939D-03
12961
MO Center= -3.8D-17, -3.0D-17, 4.7D-17, r^2= 2.8D+00
12962
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12963
----- ------------ --------------- ----- ------------ ---------------
12964
13 0.527708 1 P pz 10 -0.379298 1 P pz
12965
11 -0.358373 1 P px 8 0.257586 1 P px
12966
7 0.154821 1 P pz 12 0.152505 1 P py
12968
Vector 10 Occ=0.000000D+00 E= 3.998860D-01
12969
MO Center= 1.4D-15, -2.5D-16, -2.9D-16, r^2= 3.5D+00
12970
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12971
----- ------------ --------------- ----- ------------ ---------------
12972
8 1.214168 1 P px 11 1.063079 1 P px
12973
10 -0.337162 1 P pz 5 -0.313414 1 P px
12974
13 -0.295206 1 P pz 9 -0.162156 1 P py
12976
Vector 11 Occ=0.000000D+00 E= 3.998860D-01
12977
MO Center= 7.2D-16, 2.9D-15, 9.9D-16, r^2= 3.5D+00
12978
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12979
----- ------------ --------------- ----- ------------ ---------------
12980
9 1.176375 1 P py 12 1.029989 1 P py
12981
10 0.398309 1 P pz 13 0.348744 1 P pz
12982
6 -0.303658 1 P py 8 0.267715 1 P px
12985
Vector 12 Occ=0.000000D+00 E= 3.998860D-01
12986
MO Center= -3.4D-16, 4.0D-16, -1.1D-15, r^2= 3.5D+00
12987
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12988
----- ------------ --------------- ----- ------------ ---------------
12989
10 1.158382 1 P pz 13 1.014235 1 P pz
12990
9 -0.451693 1 P py 12 -0.395485 1 P py
12991
7 -0.299014 1 P pz 8 0.261346 1 P px
12994
Vector 13 Occ=0.000000D+00 E= 4.218332D-01
12995
MO Center= -1.9D-15, -3.0D-15, 4.0D-16, r^2= 3.0D+00
12996
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12997
----- ------------ --------------- ----- ------------ ---------------
12998
4 1.828641 1 P s 3 1.437809 1 P s
12999
14 -0.168800 1 P dxx 17 -0.168800 1 P dyy
13000
19 -0.168800 1 P dzz
13002
Vector 14 Occ=0.000000D+00 E= 9.446233D-01
13003
MO Center= -2.4D-16, -9.4D-17, -1.6D-16, r^2= 8.9D-01
13004
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13005
----- ------------ --------------- ----- ------------ ---------------
13006
16 1.580977 1 P dxz 15 0.584919 1 P dxy
13007
18 0.394501 1 P dyz
13009
Vector 15 Occ=0.000000D+00 E= 9.446233D-01
13010
MO Center= -4.5D-17, 1.1D-16, -4.0D-16, r^2= 8.9D-01
13011
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13012
----- ------------ --------------- ----- ------------ ---------------
13013
18 1.674887 1 P dyz 16 -0.434902 1 P dxz
13015
Vector 16 Occ=0.000000D+00 E= 9.446233D-01
13016
MO Center= 1.5D-16, 1.8D-16, -1.5D-17, r^2= 8.9D-01
13017
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13018
----- ------------ --------------- ----- ------------ ---------------
13019
15 1.549627 1 P dxy 16 -0.536976 1 P dxz
13020
17 0.299393 1 P dyy 14 -0.190532 1 P dxx
13021
18 -0.186377 1 P dyz
13023
Vector 17 Occ=0.000000D+00 E= 9.446233D-01
13024
MO Center= 1.2D-16, 4.2D-16, -2.0D-17, r^2= 8.9D-01
13025
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13026
----- ------------ --------------- ----- ------------ ---------------
13027
17 -0.848182 1 P dyy 14 0.808622 1 P dxx
13028
15 0.475629 1 P dxy 16 -0.151603 1 P dxz
13030
Vector 18 Occ=0.000000D+00 E= 9.446233D-01
13031
MO Center= 6.9D-17, 2.1D-16, -1.8D-17, r^2= 8.9D-01
13032
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13033
----- ------------ --------------- ----- ------------ ---------------
13034
19 0.992398 1 P dzz 14 -0.555950 1 P dxx
13035
17 -0.436447 1 P dyy 15 0.166810 1 P dxy
13037
Vector 19 Occ=0.000000D+00 E= 3.590548D+00
13038
MO Center= 1.7D-17, 6.8D-18, 9.3D-18, r^2= 7.3D-01
13039
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13040
----- ------------ --------------- ----- ------------ ---------------
13041
3 5.905060 1 P s 14 2.587934 1 P dxx
13042
17 2.587934 1 P dyy 19 2.587934 1 P dzz
13043
2 0.625228 1 P s 1 0.202216 1 P s
13046
alpha - beta orbital overlaps
13047
-----------------------------
13050
alpha 1 2 3 4 5 6 7 8 9 10
13051
beta 1 2 5 4 5 6 8 9 7 10
13052
overlap 1.000 1.000 0.665 0.703 0.679 1.000 0.714 0.729 0.902 0.855
13055
alpha 11 12 13 14 15 16 17 18 19
13056
beta 12 11 13 15 16 14 18 17 19
13057
overlap 0.915 0.898 1.000 0.776 0.887 0.744 0.857 0.839 1.000
13059
--------------------------
13060
Expectation value of S2:
13061
--------------------------
13062
<S2> = 3.7503 (Exact = 3.7500)
13065
Task times cpu: 5.6s wall: 5.6s
13068
NWChem Input Module
13069
-------------------
13072
xc_inp: hfexch multiplicative factor not found.
13073
pbe96 is a nonlocal functional; adding pw91lda local functional.
13079
int_init: cando_txs set to always be F
13080
Caching 1-el integrals
13082
General Information
13083
-------------------
13084
SCF calculation type: DFT
13085
Wavefunction type: spin polarized.
13087
No. of electrons : 15
13088
Alpha electrons : 9
13091
Spin multiplicity: 4
13092
Use of symmetry is: off; symmetry adaption is: off
13093
Maximum number of iterations: 30
13094
AO basis - number of functions: 19
13095
number of shells: 8
13096
Convergence on energy requested: 1.00D-06
13097
Convergence on density requested: 1.00D-05
13098
Convergence on gradient requested: 5.00D-04
13102
Hartree-Fock (Exact) Exchange 1.000
13103
Perdew 1991 LDA Correlation Functional 1.000 local
13104
PerdewBurkeErnz. Correlation Functional 1.000 non-local
13108
Grid used for XC integration: medium
13109
Radial quadrature: Mura-Knowles
13110
Angular quadrature: Lebedev.
13111
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
13112
--- ---------- --------- --------- ---------
13114
Grid pruning is: on
13115
Number of quadrature shells: 88
13116
Spatial weights used: Erf1
13118
Convergence Information
13119
-----------------------
13120
Convergence aids based upon iterative change in
13121
total energy or number of iterations.
13122
Levelshifting, if invoked, occurs when the
13123
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
13124
DIIS, if invoked, will attempt to extrapolate
13125
using up to (NFOCK): 10 stored Fock matrices.
13127
Damping( 0%) Levelshifting(0.5) DIIS
13128
--------------- ------------------- ---------------
13129
dE on: start ASAP start
13130
dE off: 2 iters 30 iters 30 iters
13133
Screening Tolerance Information
13134
-------------------------------
13135
Density screening/tol_rho: 1.00D-10
13136
AO Gaussian exp screening on grid/accAOfunc: 14
13137
CD Gaussian exp screening on grid/accCDfunc: 20
13138
XC Gaussian exp screening on grid/accXCfunc: 20
13139
Schwarz screening/accCoul: 1.00D-08
13142
Superposition of Atomic Density Guess
13143
-------------------------------------
13145
Sum of atomic energies: -340.59105084
13147
Non-variational initial energy
13148
------------------------------
13150
Total energy = -340.302856
13151
1-e energy = -471.084403
13152
2-e energy = 130.781547
13156
Time after variat. SCF: 169.9
13157
Time prior to 1st pass: 169.9
13159
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
13160
Record size in doubles = 12289 No. of grid_pts per rec = 3070
13161
Max. records in memory = 20 Max. recs in file = 56134
13164
Memory utilization after 1st SCF pass:
13165
Heap Space remaining (MW): 12.86 12860840
13166
Stack Space remaining (MW): 13.11 13106944
13168
convergence iter energy DeltaE RMS-Dens Diis-err time
13169
---------------- ----- ----------------- --------- --------- --------- ------
13170
d= 0,ls=0.0,diis 1 -341.1581702983 -3.41D+02 1.67D-02 2.67D-02 170.9
13173
d= 0,ls=0.0,diis 2 -341.1770509666 -1.89D-02 3.40D-03 1.13D-03 171.8
13175
d= 0,ls=0.0,diis 3 -341.1779683825 -9.17D-04 8.91D-04 6.68D-05 172.8
13177
d= 0,ls=0.0,diis 4 -341.1780762698 -1.08D-04 4.94D-04 7.78D-06 173.8
13179
d= 0,ls=0.0,diis 5 -341.1780965059 -2.02D-05 4.28D-05 1.14D-07 174.8
13181
d= 0,ls=0.0,diis 6 -341.1780966038 -9.80D-08 2.67D-06 6.92D-10 175.7
13185
Total DFT energy = -341.178096603841
13186
One electron energy = -471.618557204374
13187
Coulomb energy = 153.567703190518
13188
Exchange-Corr. energy = -23.127242589985
13189
Nuclear repulsion energy = 0.000000000000
13191
Numeric. integr. density = 14.999999990070
13193
Total iterative time = 5.9s
13197
DFT Final Alpha Molecular Orbital Analysis
13198
------------------------------------------
13200
Vector 1 Occ=1.000000D+00 E=-7.997948D+01
13201
MO Center= -7.0D-15, 3.6D-18, 1.1D-18, r^2= 4.1D-03
13202
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13203
----- ------------ --------------- ----- ------------ ---------------
13206
Vector 2 Occ=1.000000D+00 E=-7.562345D+00
13207
MO Center= -7.7D-12, 1.0D-16, 1.8D-18, r^2= 8.9D-02
13208
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13209
----- ------------ --------------- ----- ------------ ---------------
13210
2 1.050996 1 P s 1 0.300894 1 P s
13212
Vector 3 Occ=1.000000D+00 E=-5.459926D+00
13213
MO Center= 6.9D-12, -2.6D-16, -1.5D-15, r^2= 8.2D-02
13214
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13215
----- ------------ --------------- ----- ------------ ---------------
13218
Vector 4 Occ=1.000000D+00 E=-5.459926D+00
13219
MO Center= -2.7D-13, 6.4D-16, 1.3D-15, r^2= 8.2D-02
13220
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13221
----- ------------ --------------- ----- ------------ ---------------
13222
7 0.901909 1 P pz 6 0.428177 1 P py
13224
Vector 5 Occ=1.000000D+00 E=-5.459926D+00
13225
MO Center= -2.7D-13, -4.5D-16, 1.6D-16, r^2= 8.2D-02
13226
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13227
----- ------------ --------------- ----- ------------ ---------------
13228
6 0.901909 1 P py 7 -0.428177 1 P pz
13230
Vector 6 Occ=1.000000D+00 E=-8.621395D-01
13231
MO Center= -3.4D-10, -3.5D-16, -1.4D-16, r^2= 1.2D+00
13232
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13233
----- ------------ --------------- ----- ------------ ---------------
13234
3 0.564918 1 P s 4 -0.460267 1 P s
13237
Vector 7 Occ=1.000000D+00 E=-4.164234D-01
13238
MO Center= 3.0D-10, -1.7D-15, 1.9D-15, r^2= 1.8D+00
13239
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13240
----- ------------ --------------- ----- ------------ ---------------
13241
8 0.789970 1 P px 11 -0.339090 1 P px
13244
Vector 8 Occ=1.000000D+00 E=-4.164234D-01
13245
MO Center= -7.6D-11, -1.9D-17, -1.3D-15, r^2= 1.8D+00
13246
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13247
----- ------------ --------------- ----- ------------ ---------------
13248
10 0.779739 1 P pz 13 -0.334698 1 P pz
13251
Vector 9 Occ=1.000000D+00 E=-4.164234D-01
13252
MO Center= -7.6D-11, 1.9D-15, -4.0D-16, r^2= 1.8D+00
13253
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13254
----- ------------ --------------- ----- ------------ ---------------
13255
9 0.779739 1 P py 12 -0.334698 1 P py
13258
Vector 10 Occ=0.000000D+00 E= 3.385652D-01
13259
MO Center= -1.8D-09, 3.5D-15, -5.6D-15, r^2= 4.5D+00
13260
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13261
----- ------------ --------------- ----- ------------ ---------------
13262
11 1.246043 1 P px 8 1.101090 1 P px
13265
Vector 11 Occ=0.000000D+00 E= 3.385652D-01
13266
MO Center= -2.9D-11, -4.1D-16, 4.2D-15, r^2= 4.5D+00
13267
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13268
----- ------------ --------------- ----- ------------ ---------------
13269
13 1.241102 1 P pz 10 1.096724 1 P pz
13272
Vector 12 Occ=0.000000D+00 E= 3.385652D-01
13273
MO Center= -2.9D-11, -3.9D-15, -3.2D-16, r^2= 4.5D+00
13274
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13275
----- ------------ --------------- ----- ------------ ---------------
13276
12 1.241102 1 P py 9 1.096724 1 P py
13279
Vector 13 Occ=0.000000D+00 E= 3.929624D-01
13280
MO Center= 1.7D-09, 8.5D-16, 1.4D-15, r^2= 3.0D+00
13281
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13282
----- ------------ --------------- ----- ------------ ---------------
13283
4 1.834765 1 P s 3 1.448239 1 P s
13284
14 -0.160682 1 P dxx 17 -0.160682 1 P dyy
13285
19 -0.160682 1 P dzz
13287
Vector 14 Occ=0.000000D+00 E= 8.229784D-01
13288
MO Center= 1.4D-10, -1.5D-15, 2.1D-16, r^2= 8.9D-01
13289
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13290
----- ------------ --------------- ----- ------------ ---------------
13291
14 1.000000 1 P dxx 17 -0.500012 1 P dyy
13292
19 -0.499988 1 P dzz
13294
Vector 15 Occ=0.000000D+00 E= 8.229784D-01
13295
MO Center= 1.1D-10, -2.8D-16, -8.1D-16, r^2= 8.9D-01
13296
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13297
----- ------------ --------------- ----- ------------ ---------------
13298
15 1.721644 1 P dxy 16 -0.189587 1 P dxz
13300
Vector 16 Occ=0.000000D+00 E= 8.229784D-01
13301
MO Center= 1.1D-10, 5.7D-16, 2.0D-16, r^2= 8.9D-01
13302
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13303
----- ------------ --------------- ----- ------------ ---------------
13304
16 1.721644 1 P dxz 15 0.189587 1 P dxy
13306
Vector 17 Occ=0.000000D+00 E= 8.229784D-01
13307
MO Center= 5.9D-21, -4.3D-16, -2.3D-17, r^2= 8.9D-01
13308
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13309
----- ------------ --------------- ----- ------------ ---------------
13310
18 1.713931 1 P dyz
13312
Vector 18 Occ=0.000000D+00 E= 8.229784D-01
13313
MO Center= 6.3D-20, 1.5D-15, 8.6D-16, r^2= 8.9D-01
13314
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13315
----- ------------ --------------- ----- ------------ ---------------
13316
17 0.856958 1 P dyy 19 -0.856973 1 P dzz
13317
18 0.249881 1 P dyz
13319
Vector 19 Occ=0.000000D+00 E= 3.577505D+00
13320
MO Center= 2.0D-13, 2.3D-18, -1.4D-18, r^2= 7.3D-01
13321
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13322
----- ------------ --------------- ----- ------------ ---------------
13323
3 5.906056 1 P s 14 2.588185 1 P dxx
13324
17 2.588185 1 P dyy 19 2.588185 1 P dzz
13325
2 0.626256 1 P s 1 0.202255 1 P s
13328
DFT Final Beta Molecular Orbital Analysis
13329
-----------------------------------------
13331
Vector 1 Occ=1.000000D+00 E=-7.995751D+01
13332
MO Center= -6.1D-15, -4.9D-18, -2.7D-18, r^2= 4.1D-03
13333
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13334
----- ------------ --------------- ----- ------------ ---------------
13337
Vector 2 Occ=1.000000D+00 E=-7.540621D+00
13338
MO Center= -2.4D-12, 4.6D-18, 9.4D-17, r^2= 8.8D-02
13339
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13340
----- ------------ --------------- ----- ------------ ---------------
13341
2 1.051255 1 P s 1 0.300751 1 P s
13343
Vector 3 Occ=1.000000D+00 E=-5.419817D+00
13344
MO Center= -3.4D-14, -1.2D-16, 6.1D-16, r^2= 8.2D-02
13345
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13346
----- ------------ --------------- ----- ------------ ---------------
13347
7 0.977861 1 P pz 6 -0.198588 1 P py
13349
Vector 4 Occ=1.000000D+00 E=-5.419817D+00
13350
MO Center= -3.4D-14, 2.6D-16, 4.6D-17, r^2= 8.2D-02
13351
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13352
----- ------------ --------------- ----- ------------ ---------------
13353
6 0.977861 1 P py 7 0.198588 1 P pz
13355
Vector 5 Occ=1.000000D+00 E=-5.419817D+00
13356
MO Center= 1.8D-12, -1.2D-16, -6.9D-16, r^2= 8.2D-02
13357
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13358
----- ------------ --------------- ----- ------------ ---------------
13361
Vector 6 Occ=1.000000D+00 E=-6.083414D-01
13362
MO Center= 5.6D-10, 3.0D-16, -8.2D-17, r^2= 1.2D+00
13363
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13364
----- ------------ --------------- ----- ------------ ---------------
13365
3 0.586625 1 P s 4 -0.475125 1 P s
13368
Vector 7 Occ=0.000000D+00 E= 9.763054D-03
13369
MO Center= 8.8D-12, 3.1D-16, 6.3D-17, r^2= 2.7D+00
13370
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13371
----- ------------ --------------- ----- ------------ ---------------
13372
13 0.504164 1 P pz 10 -0.412064 1 P pz
13373
12 0.365321 1 P py 9 -0.298585 1 P py
13376
Vector 8 Occ=0.000000D+00 E= 9.763054D-03
13377
MO Center= 8.8D-12, -3.2D-15, 2.4D-15, r^2= 2.7D+00
13378
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13379
----- ------------ --------------- ----- ------------ ---------------
13380
12 0.504164 1 P py 9 -0.412064 1 P py
13381
13 -0.365321 1 P pz 10 0.298585 1 P pz
13384
Vector 9 Occ=0.000000D+00 E= 9.763054D-03
13385
MO Center= -6.7D-10, 2.8D-15, -2.3D-15, r^2= 2.7D+00
13386
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13387
----- ------------ --------------- ----- ------------ ---------------
13388
11 0.622608 1 P px 8 -0.508872 1 P px
13391
Vector 10 Occ=0.000000D+00 E= 4.186148D-01
13392
MO Center= 9.4D-13, -7.4D-16, 3.4D-15, r^2= 3.7D+00
13393
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13394
----- ------------ --------------- ----- ------------ ---------------
13395
10 1.228834 1 P pz 13 1.106906 1 P pz
13396
7 -0.314455 1 P pz 9 -0.259700 1 P py
13397
12 -0.233932 1 P py
13399
Vector 11 Occ=0.000000D+00 E= 4.186148D-01
13400
MO Center= 9.4D-13, 1.7D-15, 4.5D-16, r^2= 3.7D+00
13401
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13402
----- ------------ --------------- ----- ------------ ---------------
13403
9 1.228834 1 P py 12 1.106906 1 P py
13404
6 -0.314455 1 P py 10 0.259700 1 P pz
13407
Vector 12 Occ=0.000000D+00 E= 4.186148D-01
13408
MO Center= 7.8D-10, -7.4D-16, -9.4D-15, r^2= 3.7D+00
13409
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13410
----- ------------ --------------- ----- ------------ ---------------
13411
8 1.255977 1 P px 11 1.131356 1 P px
13414
Vector 13 Occ=0.000000D+00 E= 4.439334D-01
13415
MO Center= -6.6D-10, 1.1D-16, 5.5D-15, r^2= 3.0D+00
13416
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13417
----- ------------ --------------- ----- ------------ ---------------
13418
4 1.830918 1 P s 3 1.427580 1 P s
13419
14 -0.171977 1 P dxx 17 -0.171977 1 P dyy
13420
19 -0.171977 1 P dzz
13422
Vector 14 Occ=0.000000D+00 E= 9.462133D-01
13423
MO Center= -4.7D-21, -4.9D-16, -6.6D-17, r^2= 8.9D-01
13424
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13425
----- ------------ --------------- ----- ------------ ---------------
13426
18 1.731653 1 P dyz
13428
Vector 15 Occ=0.000000D+00 E= 9.462133D-01
13429
MO Center= -1.2D-22, 4.3D-16, 2.1D-16, r^2= 8.9D-01
13430
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13431
----- ------------ --------------- ----- ------------ ---------------
13432
17 0.865826 1 P dyy 19 -0.865827 1 P dzz
13434
Vector 16 Occ=0.000000D+00 E= 9.462133D-01
13435
MO Center= -9.7D-12, -3.0D-16, -4.4D-16, r^2= 8.9D-01
13436
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13437
----- ------------ --------------- ----- ------------ ---------------
13438
16 1.610458 1 P dxz 15 0.637515 1 P dxy
13440
Vector 17 Occ=0.000000D+00 E= 9.462133D-01
13441
MO Center= -9.7D-12, -2.7D-17, -1.9D-16, r^2= 8.9D-01
13442
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13443
----- ------------ --------------- ----- ------------ ---------------
13444
15 1.610458 1 P dxy 16 -0.637515 1 P dxz
13446
Vector 18 Occ=0.000000D+00 E= 9.462133D-01
13447
MO Center= -1.3D-11, 2.8D-16, 1.7D-16, r^2= 8.9D-01
13448
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13449
----- ------------ --------------- ----- ------------ ---------------
13450
14 1.000000 1 P dxx 17 -0.500001 1 P dyy
13451
19 -0.499999 1 P dzz
13453
Vector 19 Occ=0.000000D+00 E= 3.607917D+00
13454
MO Center= 3.4D-12, 3.5D-18, -1.5D-17, r^2= 7.3D-01
13455
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13456
----- ------------ --------------- ----- ------------ ---------------
13457
3 5.909041 1 P s 14 2.587647 1 P dxx
13458
17 2.587647 1 P dyy 19 2.587647 1 P dzz
13459
2 0.625544 1 P s 1 0.202326 1 P s
13462
alpha - beta orbital overlaps
13463
-----------------------------
13466
alpha 1 2 3 4 5 6 7 8 9 10
13467
beta 1 2 5 3 4 6 9 7 8 12
13468
overlap 1.000 1.000 1.000 0.800 0.800 1.000 0.972 0.868 0.868 0.972
13471
alpha 11 12 13 14 15 16 17 18 19
13472
beta 10 11 13 18 17 16 14 15 19
13473
overlap 0.965 0.965 1.000 1.000 0.964 0.964 0.992 0.992 1.000
13475
--------------------------
13476
Expectation value of S2:
13477
--------------------------
13478
<S2> = 3.7501 (Exact = 3.7500)
13481
Task times cpu: 6.0s wall: 6.0s
13484
NWChem Input Module
13485
-------------------
13488
xc_inp: hfexch multiplicative factor not found.
13494
int_init: cando_txs set to always be F
13495
Caching 1-el integrals
13497
General Information
13498
-------------------
13499
SCF calculation type: DFT
13500
Wavefunction type: spin polarized.
13502
No. of electrons : 15
13503
Alpha electrons : 9
13506
Spin multiplicity: 4
13507
Use of symmetry is: off; symmetry adaption is: off
13508
Maximum number of iterations: 30
13509
AO basis - number of functions: 19
13510
number of shells: 8
13511
Convergence on energy requested: 1.00D-06
13512
Convergence on density requested: 1.00D-05
13513
Convergence on gradient requested: 5.00D-04
13517
Hartree-Fock (Exact) Exchange 1.000
13518
TPSS03 metaGGA Correlation Functional 1.000
13522
Grid used for XC integration: medium
13523
Radial quadrature: Mura-Knowles
13524
Angular quadrature: Lebedev.
13525
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
13526
--- ---------- --------- --------- ---------
13528
Grid pruning is: on
13529
Number of quadrature shells: 88
13530
Spatial weights used: Erf1
13532
Convergence Information
13533
-----------------------
13534
Convergence aids based upon iterative change in
13535
total energy or number of iterations.
13536
Levelshifting, if invoked, occurs when the
13537
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
13538
DIIS, if invoked, will attempt to extrapolate
13539
using up to (NFOCK): 10 stored Fock matrices.
13541
Damping( 0%) Levelshifting(0.5) DIIS
13542
--------------- ------------------- ---------------
13543
dE on: start ASAP start
13544
dE off: 2 iters 30 iters 30 iters
13547
Screening Tolerance Information
13548
-------------------------------
13549
Density screening/tol_rho: 1.00D-10
13550
AO Gaussian exp screening on grid/accAOfunc: 14
13551
CD Gaussian exp screening on grid/accCDfunc: 20
13552
XC Gaussian exp screening on grid/accXCfunc: 20
13553
Schwarz screening/accCoul: 1.00D-08
13556
Superposition of Atomic Density Guess
13557
-------------------------------------
13559
Sum of atomic energies: -340.59105084
13561
Non-variational initial energy
13562
------------------------------
13564
Total energy = -340.302856
13565
1-e energy = -471.084403
13566
2-e energy = 130.781547
13570
Time after variat. SCF: 175.8
13571
Time prior to 1st pass: 175.8
13573
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
13574
Record size in doubles = 12289 No. of grid_pts per rec = 3070
13575
Max. records in memory = 20 Max. recs in file = 56134
13578
Memory utilization after 1st SCF pass:
13579
Heap Space remaining (MW): 12.86 12860840
13580
Stack Space remaining (MW): 13.11 13106944
13582
convergence iter energy DeltaE RMS-Dens Diis-err time
13583
---------------- ----- ----------------- --------- --------- --------- ------
13584
d= 0,ls=0.0,diis 1 -341.1620152170 -3.41D+02 1.73D-02 2.87D-02 177.5
13587
d= 0,ls=0.0,diis 2 -341.1821734017 -2.02D-02 3.55D-03 1.20D-03 179.1
13589
d= 0,ls=0.0,diis 3 -341.1832702553 -1.10D-03 9.12D-04 6.93D-05 180.8
13591
d= 0,ls=0.0,diis 4 -341.1833806058 -1.10D-04 4.66D-04 7.37D-06 182.4
13593
d= 0,ls=0.0,diis 5 -341.1833973129 -1.67D-05 2.87D-05 5.98D-08 184.0
13595
d= 0,ls=0.0,diis 6 -341.1833973461 -3.32D-08 2.79D-06 6.29D-10 185.7
13599
Total DFT energy = -341.183397346095
13600
One electron energy = -471.631830587037
13601
Coulomb energy = 153.582888207292
13602
Exchange-Corr. energy = -23.134454966350
13603
Nuclear repulsion energy = 0.000000000000
13605
Numeric. integr. density = 14.999999990369
13607
Total iterative time = 9.8s
13611
DFT Final Alpha Molecular Orbital Analysis
13612
------------------------------------------
13614
Vector 1 Occ=1.000000D+00 E=-7.997666D+01
13615
MO Center= -9.5D-16, 1.6D-18, 3.1D-19, r^2= 4.1D-03
13616
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13617
----- ------------ --------------- ----- ------------ ---------------
13620
Vector 2 Occ=1.000000D+00 E=-7.561100D+00
13621
MO Center= -1.1D-12, 1.8D-16, -1.2D-16, r^2= 8.9D-02
13622
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13623
----- ------------ --------------- ----- ------------ ---------------
13624
2 1.050974 1 P s 1 0.300890 1 P s
13626
Vector 3 Occ=1.000000D+00 E=-5.458955D+00
13627
MO Center= 1.0D-12, 5.0D-17, 7.8D-17, r^2= 8.2D-02
13628
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13629
----- ------------ --------------- ----- ------------ ---------------
13632
Vector 4 Occ=1.000000D+00 E=-5.458955D+00
13633
MO Center= -4.6D-14, -7.7D-17, 1.2D-16, r^2= 8.2D-02
13634
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13635
----- ------------ --------------- ----- ------------ ---------------
13636
7 0.951506 1 P pz 6 -0.302333 1 P py
13638
Vector 5 Occ=1.000000D+00 E=-5.458955D+00
13639
MO Center= -4.6D-14, -1.7D-16, -5.2D-17, r^2= 8.2D-02
13640
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13641
----- ------------ --------------- ----- ------------ ---------------
13642
6 0.951506 1 P py 7 0.302333 1 P pz
13644
Vector 6 Occ=1.000000D+00 E=-8.640295D-01
13645
MO Center= -6.4D-11, -7.4D-17, 1.7D-16, r^2= 1.2D+00
13646
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13647
----- ------------ --------------- ----- ------------ ---------------
13648
3 0.563929 1 P s 4 -0.456895 1 P s
13651
Vector 7 Occ=1.000000D+00 E=-4.172583D-01
13652
MO Center= 6.3D-11, -1.6D-16, -2.6D-18, r^2= 1.8D+00
13653
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13654
----- ------------ --------------- ----- ------------ ---------------
13655
8 0.794207 1 P px 11 -0.334286 1 P px
13658
Vector 8 Occ=1.000000D+00 E=-4.172583D-01
13659
MO Center= -1.4D-11, -7.9D-18, -4.4D-16, r^2= 1.8D+00
13660
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13661
----- ------------ --------------- ----- ------------ ---------------
13662
10 0.790081 1 P pz 13 -0.332549 1 P pz
13665
Vector 9 Occ=1.000000D+00 E=-4.172583D-01
13666
MO Center= -1.4D-11, 9.8D-16, 9.5D-17, r^2= 1.8D+00
13667
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13668
----- ------------ --------------- ----- ------------ ---------------
13669
9 0.790081 1 P py 12 -0.332549 1 P py
13672
Vector 10 Occ=0.000000D+00 E= 3.397417D-01
13673
MO Center= -3.1D-10, -1.6D-15, -2.0D-15, r^2= 4.6D+00
13674
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13675
----- ------------ --------------- ----- ------------ ---------------
13676
11 1.247340 1 P px 8 1.098038 1 P px
13679
Vector 11 Occ=0.000000D+00 E= 3.397417D-01
13680
MO Center= -5.3D-12, 4.6D-16, 1.7D-15, r^2= 4.6D+00
13681
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13682
----- ------------ --------------- ----- ------------ ---------------
13683
13 1.206326 1 P pz 10 1.061934 1 P pz
13684
12 0.317227 1 P py 9 0.279256 1 P py
13687
Vector 12 Occ=0.000000D+00 E= 3.397417D-01
13688
MO Center= -5.3D-12, -1.2D-15, 3.2D-16, r^2= 4.6D+00
13689
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13690
----- ------------ --------------- ----- ------------ ---------------
13691
12 1.206326 1 P py 9 1.061934 1 P py
13692
13 -0.317227 1 P pz 10 -0.279256 1 P pz
13695
Vector 13 Occ=0.000000D+00 E= 3.962427D-01
13696
MO Center= 2.9D-10, 2.4D-15, -3.3D-17, r^2= 3.0D+00
13697
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13698
----- ------------ --------------- ----- ------------ ---------------
13699
4 1.835610 1 P s 3 1.449075 1 P s
13700
14 -0.159800 1 P dxx 17 -0.159800 1 P dyy
13701
19 -0.159800 1 P dzz
13703
Vector 14 Occ=0.000000D+00 E= 8.212969D-01
13704
MO Center= 2.6D-11, 1.2D-16, -4.0D-16, r^2= 8.9D-01
13705
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13706
----- ------------ --------------- ----- ------------ ---------------
13707
14 1.000000 1 P dxx 17 -0.499982 1 P dyy
13708
19 -0.500018 1 P dzz
13710
Vector 15 Occ=0.000000D+00 E= 8.212969D-01
13711
MO Center= 1.9D-11, 5.9D-16, 1.7D-15, r^2= 8.9D-01
13712
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13713
----- ------------ --------------- ----- ------------ ---------------
13714
16 1.465795 1 P dxz 15 0.922738 1 P dxy
13716
Vector 16 Occ=0.000000D+00 E= 8.212969D-01
13717
MO Center= 1.9D-11, 9.2D-17, -5.1D-16, r^2= 8.9D-01
13718
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13719
----- ------------ --------------- ----- ------------ ---------------
13720
15 1.465795 1 P dxy 16 -0.922738 1 P dxz
13722
Vector 17 Occ=0.000000D+00 E= 8.212969D-01
13723
MO Center= 5.1D-20, -9.5D-16, 3.6D-17, r^2= 8.9D-01
13724
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13725
----- ------------ --------------- ----- ------------ ---------------
13726
18 1.728139 1 P dyz
13728
Vector 18 Occ=0.000000D+00 E= 8.212969D-01
13729
MO Center= 6.7D-20, 6.1D-16, -9.0D-16, r^2= 8.9D-01
13730
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13731
----- ------------ --------------- ----- ------------ ---------------
13732
17 0.864080 1 P dyy 19 -0.864059 1 P dzz
13734
Vector 19 Occ=0.000000D+00 E= 3.579501D+00
13735
MO Center= -6.0D-14, -1.5D-17, 3.7D-18, r^2= 7.3D-01
13736
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13737
----- ------------ --------------- ----- ------------ ---------------
13738
3 5.905948 1 P s 14 2.588216 1 P dxx
13739
17 2.588216 1 P dyy 19 2.588216 1 P dzz
13740
2 0.626471 1 P s 1 0.202288 1 P s
13743
DFT Final Beta Molecular Orbital Analysis
13744
-----------------------------------------
13746
Vector 1 Occ=1.000000D+00 E=-7.995426D+01
13747
MO Center= -7.5D-16, -5.1D-19, -1.7D-18, r^2= 4.1D-03
13748
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13749
----- ------------ --------------- ----- ------------ ---------------
13752
Vector 2 Occ=1.000000D+00 E=-7.538354D+00
13753
MO Center= -2.4D-14, 4.3D-17, 1.3D-16, r^2= 8.8D-02
13754
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13755
----- ------------ --------------- ----- ------------ ---------------
13756
2 1.051196 1 P s 1 0.300735 1 P s
13758
Vector 3 Occ=1.000000D+00 E=-5.418128D+00
13759
MO Center= 4.0D-15, 3.1D-18, -2.2D-17, r^2= 8.2D-02
13760
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13761
----- ------------ --------------- ----- ------------ ---------------
13762
7 0.972941 1 P pz 6 -0.221497 1 P py
13764
Vector 4 Occ=1.000000D+00 E=-5.418128D+00
13765
MO Center= 4.0D-15, -7.3D-17, -1.5D-17, r^2= 8.2D-02
13766
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13767
----- ------------ --------------- ----- ------------ ---------------
13768
6 0.972941 1 P py 7 0.221497 1 P pz
13770
Vector 5 Occ=1.000000D+00 E=-5.418128D+00
13771
MO Center= -7.2D-14, 2.3D-18, -7.1D-17, r^2= 8.2D-02
13772
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13773
----- ------------ --------------- ----- ------------ ---------------
13776
Vector 6 Occ=1.000000D+00 E=-6.043247D-01
13777
MO Center= 1.0D-10, 5.2D-17, 4.8D-17, r^2= 1.2D+00
13778
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13779
----- ------------ --------------- ----- ------------ ---------------
13780
3 0.579064 1 P s 4 -0.495692 1 P s
13783
Vector 7 Occ=0.000000D+00 E= 4.874122D-03
13784
MO Center= 2.2D-12, -3.9D-16, 6.6D-18, r^2= 2.7D+00
13785
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13786
----- ------------ --------------- ----- ------------ ---------------
13787
12 0.646115 1 P py 9 -0.482339 1 P py
13790
Vector 8 Occ=0.000000D+00 E= 4.874122D-03
13791
MO Center= 2.2D-12, 1.9D-17, -1.2D-16, r^2= 2.7D+00
13792
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13793
----- ------------ --------------- ----- ------------ ---------------
13794
13 0.646115 1 P pz 10 -0.482339 1 P pz
13797
Vector 9 Occ=0.000000D+00 E= 4.874122D-03
13798
MO Center= -1.3D-10, 2.7D-16, 3.7D-17, r^2= 2.7D+00
13799
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13800
----- ------------ --------------- ----- ------------ ---------------
13801
11 0.646208 1 P px 8 -0.482408 1 P px
13804
Vector 10 Occ=0.000000D+00 E= 4.174746D-01
13805
MO Center= 1.9D-12, -1.6D-16, 1.5D-15, r^2= 3.6D+00
13806
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13807
----- ------------ --------------- ----- ------------ ---------------
13808
10 1.263746 1 P pz 13 1.115721 1 P pz
13811
Vector 11 Occ=0.000000D+00 E= 4.174746D-01
13812
MO Center= 1.9D-12, 8.5D-16, 9.6D-17, r^2= 3.6D+00
13813
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13814
----- ------------ --------------- ----- ------------ ---------------
13815
9 1.263746 1 P py 12 1.115721 1 P py
13818
Vector 12 Occ=0.000000D+00 E= 4.174746D-01
13819
MO Center= 3.3D-10, -4.8D-16, -2.5D-15, r^2= 3.6D+00
13820
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13821
----- ------------ --------------- ----- ------------ ---------------
13822
8 1.266377 1 P px 11 1.118044 1 P px
13825
Vector 13 Occ=0.000000D+00 E= 4.350582D-01
13826
MO Center= -3.0D-10, -3.6D-16, 1.0D-15, r^2= 3.0D+00
13827
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13828
----- ------------ --------------- ----- ------------ ---------------
13829
4 1.825443 1 P s 3 1.431379 1 P s
13830
14 -0.173337 1 P dxx 17 -0.173337 1 P dyy
13831
19 -0.173337 1 P dzz
13833
Vector 14 Occ=0.000000D+00 E= 9.536230D-01
13834
MO Center= 1.6D-21, 2.0D-17, -2.4D-16, r^2= 8.9D-01
13835
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13836
----- ------------ --------------- ----- ------------ ---------------
13837
18 1.731298 1 P dyz
13839
Vector 15 Occ=0.000000D+00 E= 9.536230D-01
13840
MO Center= -4.2D-22, 7.2D-16, -1.3D-16, r^2= 8.9D-01
13841
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13842
----- ------------ --------------- ----- ------------ ---------------
13843
17 0.865691 1 P dyy 19 -0.865606 1 P dzz
13845
Vector 16 Occ=0.000000D+00 E= 9.536230D-01
13846
MO Center= -4.1D-12, 6.0D-16, -4.5D-16, r^2= 8.9D-01
13847
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13848
----- ------------ --------------- ----- ------------ ---------------
13849
16 -1.237151 1 P dxz 15 1.212212 1 P dxy
13851
Vector 17 Occ=0.000000D+00 E= 9.536230D-01
13852
MO Center= -4.1D-12, 1.1D-16, 7.6D-17, r^2= 8.9D-01
13853
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13854
----- ------------ --------------- ----- ------------ ---------------
13855
15 1.237151 1 P dxy 16 1.212212 1 P dxz
13857
Vector 18 Occ=0.000000D+00 E= 9.536230D-01
13858
MO Center= -5.4D-12, -3.8D-16, 4.6D-16, r^2= 8.9D-01
13859
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13860
----- ------------ --------------- ----- ------------ ---------------
13861
14 1.000000 1 P dxx 17 -0.499926 1 P dyy
13862
19 -0.500074 1 P dzz
13864
Vector 19 Occ=0.000000D+00 E= 3.613505D+00
13865
MO Center= 6.4D-13, 1.2D-17, -9.2D-19, r^2= 7.3D-01
13866
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13867
----- ------------ --------------- ----- ------------ ---------------
13868
3 5.908875 1 P s 14 2.587588 1 P dxx
13869
17 2.587588 1 P dyy 19 2.587588 1 P dzz
13870
2 0.625142 1 P s 1 0.202270 1 P s
13873
alpha - beta orbital overlaps
13874
-----------------------------
13877
alpha 1 2 3 4 5 6 7 8 9 10
13878
beta 1 2 5 3 4 6 9 8 7 12
13879
overlap 1.000 1.000 1.000 0.996 0.996 1.000 0.966 0.959 0.959 0.966
13882
alpha 11 12 13 14 15 16 17 18 19
13883
beta 10 11 13 18 17 16 14 15 19
13884
overlap 0.916 0.916 1.000 1.000 0.973 0.973 0.999 0.999 1.000
13886
--------------------------
13887
Expectation value of S2:
13888
--------------------------
13889
<S2> = 3.7505 (Exact = 3.7500)
13892
Task times cpu: 9.9s wall: 10.0s
13895
NWChem Input Module
13896
-------------------
13899
xc_inp: hfexch multiplicative factor not found.
13900
cm05 uses PW91LDA as defaults.These defaults cannot be changed
13906
int_init: cando_txs set to always be F
13907
Caching 1-el integrals
13909
General Information
13910
-------------------
13911
SCF calculation type: DFT
13912
Wavefunction type: spin polarized.
13914
No. of electrons : 15
13915
Alpha electrons : 9
13918
Spin multiplicity: 4
13919
Use of symmetry is: off; symmetry adaption is: off
13920
Maximum number of iterations: 30
13921
AO basis - number of functions: 19
13922
number of shells: 8
13923
Convergence on energy requested: 1.00D-06
13924
Convergence on density requested: 1.00D-05
13925
Convergence on gradient requested: 5.00D-04
13929
Hartree-Fock (Exact) Exchange 1.000
13930
M05 Correlation Potential 1.000 non-local
13934
Grid used for XC integration: medium
13935
Radial quadrature: Mura-Knowles
13936
Angular quadrature: Lebedev.
13937
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
13938
--- ---------- --------- --------- ---------
13940
Grid pruning is: on
13941
Number of quadrature shells: 88
13942
Spatial weights used: Erf1
13944
Convergence Information
13945
-----------------------
13946
Convergence aids based upon iterative change in
13947
total energy or number of iterations.
13948
Levelshifting, if invoked, occurs when the
13949
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
13950
DIIS, if invoked, will attempt to extrapolate
13951
using up to (NFOCK): 10 stored Fock matrices.
13953
Damping( 0%) Levelshifting(0.5) DIIS
13954
--------------- ------------------- ---------------
13955
dE on: start ASAP start
13956
dE off: 2 iters 30 iters 30 iters
13959
Screening Tolerance Information
13960
-------------------------------
13961
Density screening/tol_rho: 1.00D-10
13962
AO Gaussian exp screening on grid/accAOfunc: 14
13963
CD Gaussian exp screening on grid/accCDfunc: 20
13964
XC Gaussian exp screening on grid/accXCfunc: 20
13965
Schwarz screening/accCoul: 1.00D-08
13968
Superposition of Atomic Density Guess
13969
-------------------------------------
13971
Sum of atomic energies: -340.59105084
13973
Non-variational initial energy
13974
------------------------------
13976
Total energy = -340.302856
13977
1-e energy = -471.084403
13978
2-e energy = 130.781547
13982
Time after variat. SCF: 185.8
13983
Time prior to 1st pass: 185.8
13985
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
13986
Record size in doubles = 12289 No. of grid_pts per rec = 3070
13987
Max. records in memory = 20 Max. recs in file = 56134
13990
Memory utilization after 1st SCF pass:
13991
Heap Space remaining (MW): 12.86 12860840
13992
Stack Space remaining (MW): 13.11 13106944
13994
convergence iter energy DeltaE RMS-Dens Diis-err time
13995
---------------- ----- ----------------- --------- --------- --------- ------
13996
d= 0,ls=0.0,diis 1 -341.1986381342 -3.41D+02 1.93D-02 4.01D-02 187.2
13999
d= 0,ls=0.0,diis 2 -341.2250179375 -2.64D-02 3.88D-03 1.44D-03 188.6
14001
d= 0,ls=0.0,diis 3 -341.2267348934 -1.72D-03 1.11D-03 1.02D-04 189.9
14003
d= 0,ls=0.0,diis 4 -341.2269545701 -2.20D-04 6.92D-04 1.52D-05 191.3
14005
d= 0,ls=0.0,diis 5 -341.2269941058 -3.95D-05 3.50D-05 1.05D-07 192.7
14007
d= 0,ls=0.0,diis 6 -341.2269941582 -5.24D-08 3.06D-06 6.97D-10 194.0
14011
Total DFT energy = -341.226994158170
14012
One electron energy = -471.756823589812
14013
Coulomb energy = 153.721397104459
14014
Exchange-Corr. energy = -23.191567672817
14015
Nuclear repulsion energy = 0.000000000000
14017
Numeric. integr. density = 14.999999991307
14019
Total iterative time = 8.2s
14023
DFT Final Alpha Molecular Orbital Analysis
14024
------------------------------------------
14026
Vector 1 Occ=1.000000D+00 E=-7.998643D+01
14027
MO Center= 2.5D-18, 7.2D-20, 1.5D-18, r^2= 4.1D-03
14028
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14029
----- ------------ --------------- ----- ------------ ---------------
14032
Vector 2 Occ=1.000000D+00 E=-7.564019D+00
14033
MO Center= 6.8D-18, -3.3D-17, 4.2D-17, r^2= 8.8D-02
14034
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14035
----- ------------ --------------- ----- ------------ ---------------
14036
2 1.052243 1 P s 1 0.301220 1 P s
14038
Vector 3 Occ=1.000000D+00 E=-5.452493D+00
14039
MO Center= 1.1D-17, -2.9D-17, -1.8D-18, r^2= 8.2D-02
14040
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14041
----- ------------ --------------- ----- ------------ ---------------
14042
7 0.870392 1 P pz 6 -0.486794 1 P py
14044
Vector 4 Occ=1.000000D+00 E=-5.452493D+00
14045
MO Center= 2.0D-18, -2.1D-17, -5.5D-18, r^2= 8.2D-02
14046
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14047
----- ------------ --------------- ----- ------------ ---------------
14048
6 0.727892 1 P py 5 -0.574542 1 P px
14051
Vector 5 Occ=1.000000D+00 E=-5.452493D+00
14052
MO Center= 2.3D-17, -3.1D-17, 6.4D-17, r^2= 8.2D-02
14053
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14054
----- ------------ --------------- ----- ------------ ---------------
14055
5 0.815139 1 P px 6 0.480365 1 P py
14058
Vector 6 Occ=1.000000D+00 E=-8.605128D-01
14059
MO Center= -6.4D-17, -2.6D-16, -1.1D-16, r^2= 1.2D+00
14060
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14061
----- ------------ --------------- ----- ------------ ---------------
14062
3 0.543328 1 P s 4 -0.447673 1 P s
14065
Vector 7 Occ=1.000000D+00 E=-4.102184D-01
14066
MO Center= 1.8D-16, 9.9D-17, 7.8D-18, r^2= 1.7D+00
14067
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14068
----- ------------ --------------- ----- ------------ ---------------
14069
10 0.684502 1 P pz 8 0.417421 1 P px
14070
13 -0.269737 1 P pz 7 -0.232246 1 P pz
14071
11 -0.164490 1 P px
14073
Vector 8 Occ=1.000000D+00 E=-4.102184D-01
14074
MO Center= -2.3D-16, 7.7D-17, -2.9D-16, r^2= 1.7D+00
14075
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14076
----- ------------ --------------- ----- ------------ ---------------
14077
8 0.668030 1 P px 10 -0.429427 1 P pz
14078
11 -0.263246 1 P px 5 -0.226657 1 P px
14081
Vector 9 Occ=1.000000D+00 E=-4.102184D-01
14082
MO Center= 1.2D-16, -1.4D-16, -1.6D-16, r^2= 1.7D+00
14083
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14084
----- ------------ --------------- ----- ------------ ---------------
14085
9 0.787696 1 P py 12 -0.310402 1 P py
14086
6 -0.267259 1 P py 8 -0.180239 1 P px
14088
Vector 10 Occ=0.000000D+00 E= 3.540373D-01
14089
MO Center= -9.5D-16, -3.3D-16, 5.4D-17, r^2= 4.6D+00
14090
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14091
----- ------------ --------------- ----- ------------ ---------------
14092
11 1.217612 1 P px 8 1.058435 1 P px
14093
12 0.288958 1 P py 5 -0.251560 1 P px
14096
Vector 11 Occ=0.000000D+00 E= 3.540373D-01
14097
MO Center= -3.3D-17, -2.2D-16, 6.4D-19, r^2= 4.6D+00
14098
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14099
----- ------------ --------------- ----- ------------ ---------------
14100
12 1.193712 1 P py 9 1.037660 1 P py
14101
11 -0.280985 1 P px 13 0.249600 1 P pz
14102
6 -0.246623 1 P py 8 -0.244252 1 P px
14105
Vector 12 Occ=0.000000D+00 E= 3.540373D-01
14106
MO Center= -1.6D-16, 9.7D-17, -9.5D-16, r^2= 4.6D+00
14107
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14108
----- ------------ --------------- ----- ------------ ---------------
14109
13 1.226285 1 P pz 10 1.065974 1 P pz
14110
7 -0.253352 1 P pz 12 -0.240323 1 P py
14113
Vector 13 Occ=0.000000D+00 E= 4.241348D-01
14114
MO Center= 1.2D-15, 3.1D-16, 8.9D-16, r^2= 3.0D+00
14115
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14116
----- ------------ --------------- ----- ------------ ---------------
14117
4 1.837881 1 P s 3 1.448971 1 P s
14118
14 -0.158417 1 P dxx 17 -0.158417 1 P dyy
14119
19 -0.158417 1 P dzz
14121
Vector 14 Occ=0.000000D+00 E= 8.247462D-01
14122
MO Center= 6.7D-17, -2.5D-17, -5.6D-17, r^2= 8.9D-01
14123
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14124
----- ------------ --------------- ----- ------------ ---------------
14125
19 0.948525 1 P dzz 14 -0.533514 1 P dxx
14126
16 -0.492163 1 P dxz 17 -0.415011 1 P dyy
14127
15 -0.206644 1 P dxy
14129
Vector 15 Occ=0.000000D+00 E= 8.247462D-01
14130
MO Center= 4.8D-16, 5.9D-17, -5.9D-17, r^2= 8.9D-01
14131
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14132
----- ------------ --------------- ----- ------------ ---------------
14133
15 1.446541 1 P dxy 16 -0.935000 1 P dxz
14134
18 -0.155047 1 P dyz
14136
Vector 16 Occ=0.000000D+00 E= 8.247462D-01
14137
MO Center= 1.9D-17, 3.6D-16, -5.7D-17, r^2= 8.9D-01
14138
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14139
----- ------------ --------------- ----- ------------ ---------------
14140
18 1.701989 1 P dyz 15 0.279946 1 P dxy
14142
Vector 17 Occ=0.000000D+00 E= 8.247462D-01
14143
MO Center= 1.3D-16, -2.0D-17, 5.0D-17, r^2= 8.9D-01
14144
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14145
----- ------------ --------------- ----- ------------ ---------------
14146
16 1.364378 1 P dxz 15 0.886295 1 P dxy
14147
19 0.303496 1 P dzz 18 -0.275546 1 P dyz
14148
14 -0.164965 1 P dxx
14150
Vector 18 Occ=0.000000D+00 E= 8.247462D-01
14151
MO Center= -1.8D-17, 3.4D-16, 9.1D-18, r^2= 8.9D-01
14152
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14153
----- ------------ --------------- ----- ------------ ---------------
14154
17 -0.898625 1 P dyy 14 0.828507 1 P dxx
14156
Vector 19 Occ=0.000000D+00 E= 3.595651D+00
14157
MO Center= 8.1D-18, 2.8D-18, -4.9D-18, r^2= 7.3D-01
14158
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14159
----- ------------ --------------- ----- ------------ ---------------
14160
3 5.907731 1 P s 14 2.588044 1 P dxx
14161
17 2.588044 1 P dyy 19 2.588044 1 P dzz
14162
2 0.626581 1 P s 1 0.202147 1 P s
14165
DFT Final Beta Molecular Orbital Analysis
14166
-----------------------------------------
14168
Vector 1 Occ=1.000000D+00 E=-7.996510D+01
14169
MO Center= 1.5D-18, -1.1D-18, -1.2D-18, r^2= 4.1D-03
14170
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14171
----- ------------ --------------- ----- ------------ ---------------
14174
Vector 2 Occ=1.000000D+00 E=-7.547658D+00
14175
MO Center= -3.8D-17, -6.1D-17, 7.4D-17, r^2= 8.9D-02
14176
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14177
----- ------------ --------------- ----- ------------ ---------------
14178
2 1.050402 1 P s 1 0.300347 1 P s
14180
Vector 3 Occ=1.000000D+00 E=-5.417605D+00
14181
MO Center= 7.6D-17, -1.2D-18, -1.9D-18, r^2= 8.3D-02
14182
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14183
----- ------------ --------------- ----- ------------ ---------------
14184
5 0.704609 1 P px 7 0.705157 1 P pz
14186
Vector 4 Occ=1.000000D+00 E=-5.417605D+00
14187
MO Center= -2.2D-17, 6.2D-17, -1.1D-17, r^2= 8.3D-02
14188
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14189
----- ------------ --------------- ----- ------------ ---------------
14192
Vector 5 Occ=1.000000D+00 E=-5.417605D+00
14193
MO Center= 2.5D-17, -1.7D-17, -2.0D-17, r^2= 8.3D-02
14194
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14195
----- ------------ --------------- ----- ------------ ---------------
14196
5 0.700289 1 P px 7 -0.694986 1 P pz
14198
Vector 6 Occ=1.000000D+00 E=-6.085752D-01
14199
MO Center= 1.1D-16, 3.3D-16, 2.1D-16, r^2= 1.3D+00
14200
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14201
----- ------------ --------------- ----- ------------ ---------------
14202
3 0.636400 1 P s 4 -0.531952 1 P s
14205
Vector 7 Occ=0.000000D+00 E= 3.719039D-03
14206
MO Center= -1.3D-16, 5.7D-18, -3.4D-17, r^2= 2.6D+00
14207
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14208
----- ------------ --------------- ----- ------------ ---------------
14209
11 0.619812 1 P px 8 -0.509582 1 P px
14212
Vector 8 Occ=0.000000D+00 E= 3.719039D-03
14213
MO Center= 2.3D-16, -8.5D-17, -1.5D-16, r^2= 2.6D+00
14214
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14215
----- ------------ --------------- ----- ------------ ---------------
14216
13 0.620568 1 P pz 10 -0.510203 1 P pz
14219
Vector 9 Occ=0.000000D+00 E= 3.719039D-03
14220
MO Center= -5.9D-17, -3.6D-16, -1.2D-17, r^2= 2.6D+00
14221
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14222
----- ------------ --------------- ----- ------------ ---------------
14223
12 0.619943 1 P py 9 -0.509689 1 P py
14226
Vector 10 Occ=0.000000D+00 E= 4.231699D-01
14227
MO Center= 1.9D-15, 2.1D-15, -6.0D-16, r^2= 2.9D+00
14228
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14229
----- ------------ --------------- ----- ------------ ---------------
14230
4 1.815220 1 P s 3 1.470828 1 P s
14231
14 -0.161181 1 P dxx 17 -0.161181 1 P dyy
14232
19 -0.161181 1 P dzz
14234
Vector 11 Occ=0.000000D+00 E= 4.592957D-01
14235
MO Center= -2.0D-15, 5.2D-17, 2.5D-17, r^2= 3.7D+00
14236
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14237
----- ------------ --------------- ----- ------------ ---------------
14238
8 1.250554 1 P px 11 1.127968 1 P px
14241
Vector 12 Occ=0.000000D+00 E= 4.592957D-01
14242
MO Center= -2.0D-16, -6.0D-16, 1.1D-15, r^2= 3.7D+00
14243
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14244
----- ------------ --------------- ----- ------------ ---------------
14245
10 1.151242 1 P pz 13 1.038391 1 P pz
14246
9 -0.490069 1 P py 12 -0.442030 1 P py
14249
Vector 13 Occ=0.000000D+00 E= 4.592957D-01
14250
MO Center= -1.0D-16, -1.0D-15, -7.9D-16, r^2= 3.7D+00
14251
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14252
----- ------------ --------------- ----- ------------ ---------------
14253
9 1.155642 1 P py 12 1.042360 1 P py
14254
10 0.488398 1 P pz 13 0.440523 1 P pz
14257
Vector 14 Occ=0.000000D+00 E= 9.853386D-01
14258
MO Center= 3.1D-16, 4.2D-16, 1.0D-16, r^2= 8.9D-01
14259
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14260
----- ------------ --------------- ----- ------------ ---------------
14261
18 1.414309 1 P dyz 16 0.837638 1 P dxz
14262
15 0.540107 1 P dxy
14264
Vector 15 Occ=0.000000D+00 E= 9.853386D-01
14265
MO Center= 1.2D-16, -5.2D-17, 3.6D-16, r^2= 8.9D-01
14266
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14267
----- ------------ --------------- ----- ------------ ---------------
14268
16 1.474560 1 P dxz 15 -0.661891 1 P dxy
14269
18 -0.619945 1 P dyz
14271
Vector 16 Occ=0.000000D+00 E= 9.853386D-01
14272
MO Center= -3.6D-16, 3.7D-17, 3.4D-16, r^2= 8.9D-01
14273
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14274
----- ------------ --------------- ----- ------------ ---------------
14275
15 1.234134 1 P dxy 18 -0.667370 1 P dyz
14276
14 -0.509669 1 P dxx 19 0.470723 1 P dzz
14277
16 0.256537 1 P dxz
14279
Vector 17 Occ=0.000000D+00 E= 9.853386D-01
14280
MO Center= 3.5D-16, 2.2D-16, 1.5D-17, r^2= 8.9D-01
14281
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14282
----- ------------ --------------- ----- ------------ ---------------
14283
14 0.858396 1 P dxx 15 0.742116 1 P dxy
14284
17 -0.592160 1 P dyy 18 -0.310251 1 P dyz
14285
19 -0.266236 1 P dzz 16 0.190398 1 P dxz
14287
Vector 18 Occ=0.000000D+00 E= 9.853386D-01
14288
MO Center= -8.8D-17, -1.6D-16, 4.1D-16, r^2= 8.9D-01
14289
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14290
----- ------------ --------------- ----- ------------ ---------------
14291
19 -0.840537 1 P dzz 17 0.803804 1 P dyy
14292
15 0.443127 1 P dxy 18 -0.271587 1 P dyz
14294
Vector 19 Occ=0.000000D+00 E= 3.621156D+00
14295
MO Center= 2.9D-17, 2.5D-17, -1.9D-17, r^2= 7.4D-01
14296
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14297
----- ------------ --------------- ----- ------------ ---------------
14298
3 5.893357 1 P s 14 2.588231 1 P dxx
14299
17 2.588231 1 P dyy 19 2.588231 1 P dzz
14300
2 0.620457 1 P s 1 0.200838 1 P s
14303
alpha - beta orbital overlaps
14304
-----------------------------
14307
alpha 1 2 3 4 5 6 7 8 9 10
14308
beta 1 2 4 5 3 6 8 7 9 11
14309
overlap 1.000 1.000 0.590 0.768 0.814 0.999 0.832 0.806 0.930 0.940
14312
alpha 11 12 13 14 15 16 17 18 19
14313
beta 13 12 10 18 15 14 16 17 19
14314
overlap 0.918 0.947 0.999 0.826 0.748 0.894 0.690 0.813 1.000
14316
--------------------------
14317
Expectation value of S2:
14318
--------------------------
14319
<S2> = 3.7529 (Exact = 3.7500)
14322
Task times cpu: 8.4s wall: 8.4s
14325
NWChem Input Module
14326
-------------------
14329
xc_inp: hfexch multiplicative factor not found.
14330
cm05-2x uses PW91LDA as defaults.These defaults cannot be changed
14336
int_init: cando_txs set to always be F
14337
Caching 1-el integrals
14339
General Information
14340
-------------------
14341
SCF calculation type: DFT
14342
Wavefunction type: spin polarized.
14344
No. of electrons : 15
14345
Alpha electrons : 9
14348
Spin multiplicity: 4
14349
Use of symmetry is: off; symmetry adaption is: off
14350
Maximum number of iterations: 30
14351
AO basis - number of functions: 19
14352
number of shells: 8
14353
Convergence on energy requested: 1.00D-06
14354
Convergence on density requested: 1.00D-05
14355
Convergence on gradient requested: 5.00D-04
14359
Hartree-Fock (Exact) Exchange 1.000
14360
M05-2X Correlation Potential 1.000 non-local
14364
Grid used for XC integration: medium
14365
Radial quadrature: Mura-Knowles
14366
Angular quadrature: Lebedev.
14367
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
14368
--- ---------- --------- --------- ---------
14370
Grid pruning is: on
14371
Number of quadrature shells: 88
14372
Spatial weights used: Erf1
14374
Convergence Information
14375
-----------------------
14376
Convergence aids based upon iterative change in
14377
total energy or number of iterations.
14378
Levelshifting, if invoked, occurs when the
14379
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
14380
DIIS, if invoked, will attempt to extrapolate
14381
using up to (NFOCK): 10 stored Fock matrices.
14383
Damping( 0%) Levelshifting(0.5) DIIS
14384
--------------- ------------------- ---------------
14385
dE on: start ASAP start
14386
dE off: 2 iters 30 iters 30 iters
14389
Screening Tolerance Information
14390
-------------------------------
14391
Density screening/tol_rho: 1.00D-10
14392
AO Gaussian exp screening on grid/accAOfunc: 14
14393
CD Gaussian exp screening on grid/accCDfunc: 20
14394
XC Gaussian exp screening on grid/accXCfunc: 20
14395
Schwarz screening/accCoul: 1.00D-08
14398
Superposition of Atomic Density Guess
14399
-------------------------------------
14401
Sum of atomic energies: -340.59105084
14403
Non-variational initial energy
14404
------------------------------
14406
Total energy = -340.302856
14407
1-e energy = -471.084403
14408
2-e energy = 130.781547
14412
Time after variat. SCF: 194.1
14413
Time prior to 1st pass: 194.1
14415
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
14416
Record size in doubles = 12289 No. of grid_pts per rec = 3070
14417
Max. records in memory = 20 Max. recs in file = 56134
14420
Memory utilization after 1st SCF pass:
14421
Heap Space remaining (MW): 12.86 12860840
14422
Stack Space remaining (MW): 13.11 13106944
14424
convergence iter energy DeltaE RMS-Dens Diis-err time
14425
---------------- ----- ----------------- --------- --------- --------- ------
14426
d= 0,ls=0.0,diis 1 -341.3047322313 -3.41D+02 1.82D-02 2.98D-02 195.6
14429
d= 0,ls=0.0,diis 2 -341.3275471324 -2.28D-02 4.22D-03 1.53D-03 196.9
14431
d= 0,ls=0.0,diis 3 -341.3293571586 -1.81D-03 1.26D-03 1.34D-04 198.3
14433
d= 0,ls=0.0,diis 4 -341.3295375949 -1.80D-04 6.73D-04 1.57D-05 199.7
14435
d= 0,ls=0.0,diis 5 -341.3295643239 -2.67D-05 2.10D-05 3.89D-08 201.0
14437
d= 0,ls=0.0,diis 6 -341.3295643397 -1.58D-08 5.44D-06 1.69D-09 202.4
14441
Total DFT energy = -341.329564339747
14442
One electron energy = -471.685758865677
14443
Coulomb energy = 153.640047601431
14444
Exchange-Corr. energy = -23.283853075501
14445
Nuclear repulsion energy = 0.000000000000
14447
Numeric. integr. density = 14.999999991120
14449
Total iterative time = 8.2s
14453
DFT Final Alpha Molecular Orbital Analysis
14454
------------------------------------------
14456
Vector 1 Occ=1.000000D+00 E=-8.001675D+01
14457
MO Center= 2.0D-19, 3.1D-18, -1.0D-18, r^2= 4.1D-03
14458
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14459
----- ------------ --------------- ----- ------------ ---------------
14462
Vector 2 Occ=1.000000D+00 E=-7.553780D+00
14463
MO Center= -9.1D-17, -2.9D-17, 4.7D-17, r^2= 8.9D-02
14464
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14465
----- ------------ --------------- ----- ------------ ---------------
14466
2 1.049424 1 P s 1 0.300397 1 P s
14468
Vector 3 Occ=1.000000D+00 E=-5.469070D+00
14469
MO Center= 2.4D-17, 2.9D-17, 1.8D-17, r^2= 8.2D-02
14470
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14471
----- ------------ --------------- ----- ------------ ---------------
14472
6 0.783786 1 P py 7 0.584866 1 P pz
14475
Vector 4 Occ=1.000000D+00 E=-5.469070D+00
14476
MO Center= 1.1D-16, 1.3D-17, 7.6D-17, r^2= 8.2D-02
14477
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14478
----- ------------ --------------- ----- ------------ ---------------
14479
5 0.928581 1 P px 7 0.364404 1 P pz
14481
Vector 5 Occ=1.000000D+00 E=-5.469070D+00
14482
MO Center= -1.5D-17, 3.3D-17, -5.1D-17, r^2= 8.2D-02
14483
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14484
----- ------------ --------------- ----- ------------ ---------------
14485
7 0.722106 1 P pz 6 -0.617036 1 P py
14488
Vector 6 Occ=1.000000D+00 E=-8.574377D-01
14489
MO Center= -1.2D-16, -1.0D-16, -2.3D-16, r^2= 1.2D+00
14490
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14491
----- ------------ --------------- ----- ------------ ---------------
14492
3 0.609571 1 P s 4 -0.445977 1 P s
14495
Vector 7 Occ=1.000000D+00 E=-4.106647D-01
14496
MO Center= 1.2D-16, 3.9D-17, 1.6D-16, r^2= 1.7D+00
14497
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14498
----- ------------ --------------- ----- ------------ ---------------
14499
8 0.557118 1 P px 9 0.452609 1 P py
14500
10 0.364708 1 P pz 11 -0.222673 1 P px
14501
5 -0.190062 1 P px 12 -0.180902 1 P py
14504
Vector 8 Occ=1.000000D+00 E=-4.106647D-01
14505
MO Center= -2.7D-17, 1.9D-16, 4.3D-17, r^2= 1.7D+00
14506
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14507
----- ------------ --------------- ----- ------------ ---------------
14508
10 -0.560539 1 P pz 8 0.538169 1 P px
14509
13 0.224040 1 P pz 11 -0.215099 1 P px
14510
9 -0.210757 1 P py 7 0.191229 1 P pz
14513
Vector 9 Occ=1.000000D+00 E=-4.106647D-01
14514
MO Center= -6.3D-17, 2.0D-16, 1.3D-17, r^2= 1.7D+00
14515
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14516
----- ------------ --------------- ----- ------------ ---------------
14517
9 0.631645 1 P py 10 -0.448366 1 P pz
14518
12 -0.252460 1 P py 8 -0.219639 1 P px
14519
6 -0.215487 1 P py 13 0.179206 1 P pz
14522
Vector 10 Occ=0.000000D+00 E= 3.597986D-01
14523
MO Center= -2.1D-15, 4.6D-16, -1.0D-16, r^2= 4.6D+00
14524
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14525
----- ------------ --------------- ----- ------------ ---------------
14526
11 1.208006 1 P px 8 1.052902 1 P px
14527
12 -0.318371 1 P py 9 -0.277493 1 P py
14530
Vector 11 Occ=0.000000D+00 E= 3.597986D-01
14531
MO Center= -8.4D-16, -2.8D-15, 2.3D-16, r^2= 4.6D+00
14532
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14533
----- ------------ --------------- ----- ------------ ---------------
14534
12 1.206698 1 P py 9 1.051762 1 P py
14535
11 0.313239 1 P px 8 0.273020 1 P px
14538
Vector 12 Occ=0.000000D+00 E= 3.597986D-01
14539
MO Center= -1.9D-16, -6.7D-17, -2.1D-15, r^2= 4.6D+00
14540
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14541
----- ------------ --------------- ----- ------------ ---------------
14542
13 1.245323 1 P pz 10 1.085428 1 P pz
14545
Vector 13 Occ=0.000000D+00 E= 3.923876D-01
14546
MO Center= 2.9D-15, 2.3D-15, 1.6D-15, r^2= 3.0D+00
14547
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14548
----- ------------ --------------- ----- ------------ ---------------
14549
4 1.838305 1 P s 3 1.472104 1 P s
14551
Vector 14 Occ=0.000000D+00 E= 8.209674D-01
14552
MO Center= 4.0D-17, 1.9D-16, 5.4D-17, r^2= 8.9D-01
14553
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14554
----- ------------ --------------- ----- ------------ ---------------
14555
18 1.683218 1 P dyz 16 0.367770 1 P dxz
14556
15 0.173658 1 P dxy
14558
Vector 15 Occ=0.000000D+00 E= 8.209674D-01
14559
MO Center= 2.1D-16, -6.7D-17, 4.8D-16, r^2= 8.9D-01
14560
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14561
----- ------------ --------------- ----- ------------ ---------------
14562
16 1.691473 1 P dxz 18 -0.369047 1 P dyz
14564
Vector 16 Occ=0.000000D+00 E= 8.209674D-01
14565
MO Center= 2.0D-16, 5.0D-16, -2.5D-17, r^2= 8.9D-01
14566
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14567
----- ------------ --------------- ----- ------------ ---------------
14568
15 1.722121 1 P dxy 18 -0.171046 1 P dyz
14570
Vector 17 Occ=0.000000D+00 E= 8.209674D-01
14571
MO Center= 7.5D-17, 1.8D-16, 6.5D-17, r^2= 8.9D-01
14572
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14573
----- ------------ --------------- ----- ------------ ---------------
14574
14 0.974891 1 P dxx 17 -0.675611 1 P dyy
14575
19 -0.299280 1 P dzz
14577
Vector 18 Occ=0.000000D+00 E= 8.209674D-01
14578
MO Center= -1.2D-17, 2.1D-16, 4.3D-16, r^2= 8.9D-01
14579
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14580
----- ------------ --------------- ----- ------------ ---------------
14581
19 0.954007 1 P dzz 17 -0.736010 1 P dyy
14582
14 -0.217997 1 P dxx
14584
Vector 19 Occ=0.000000D+00 E= 3.552726D+00
14585
MO Center= -7.4D-18, 1.5D-17, 2.0D-18, r^2= 7.4D-01
14586
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14587
----- ------------ --------------- ----- ------------ ---------------
14588
3 5.895899 1 P s 14 2.589130 1 P dxx
14589
17 2.589130 1 P dyy 19 2.589130 1 P dzz
14590
2 0.625879 1 P s 1 0.201973 1 P s
14593
DFT Final Beta Molecular Orbital Analysis
14594
-----------------------------------------
14596
Vector 1 Occ=1.000000D+00 E=-7.999334D+01
14597
MO Center= 4.1D-18, 1.4D-18, 1.2D-18, r^2= 4.1D-03
14598
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14599
----- ------------ --------------- ----- ------------ ---------------
14602
Vector 2 Occ=1.000000D+00 E=-7.530804D+00
14603
MO Center= -7.2D-17, -1.1D-16, 5.0D-17, r^2= 8.9D-02
14604
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14605
----- ------------ --------------- ----- ------------ ---------------
14606
2 1.049789 1 P s 1 0.300302 1 P s
14608
Vector 3 Occ=1.000000D+00 E=-5.427710D+00
14609
MO Center= 1.0D-16, 9.8D-19, -4.2D-17, r^2= 8.3D-02
14610
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14611
----- ------------ --------------- ----- ------------ ---------------
14612
5 0.804093 1 P px 7 -0.587247 1 P pz
14614
Vector 4 Occ=1.000000D+00 E=-5.427710D+00
14615
MO Center= 9.2D-17, 1.6D-17, -1.3D-18, r^2= 8.3D-02
14616
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14617
----- ------------ --------------- ----- ------------ ---------------
14618
7 0.745775 1 P pz 5 0.511943 1 P px
14621
Vector 5 Occ=1.000000D+00 E=-5.427710D+00
14622
MO Center= 2.5D-17, 1.2D-17, -1.1D-17, r^2= 8.3D-02
14623
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14624
----- ------------ --------------- ----- ------------ ---------------
14625
6 0.902418 1 P py 7 -0.307070 1 P pz
14628
Vector 6 Occ=1.000000D+00 E=-6.131521D-01
14629
MO Center= 1.8D-16, 2.8D-16, 6.3D-17, r^2= 1.3D+00
14630
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14631
----- ------------ --------------- ----- ------------ ---------------
14632
3 0.558893 1 P s 4 -0.538989 1 P s
14635
Vector 7 Occ=0.000000D+00 E=-1.167663D-02
14636
MO Center= -4.9D-16, -1.3D-16, 7.1D-17, r^2= 2.8D+00
14637
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14638
----- ------------ --------------- ----- ------------ ---------------
14639
11 0.647817 1 P px 8 -0.460599 1 P px
14642
Vector 8 Occ=0.000000D+00 E=-1.167663D-02
14643
MO Center= 4.2D-17, -6.0D-16, 1.6D-17, r^2= 2.8D+00
14644
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14645
----- ------------ --------------- ----- ------------ ---------------
14646
12 0.656199 1 P py 9 -0.466558 1 P py
14649
Vector 9 Occ=0.000000D+00 E=-1.167663D-02
14650
MO Center= -9.7D-17, -1.4D-17, -4.7D-16, r^2= 2.8D+00
14651
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14652
----- ------------ --------------- ----- ------------ ---------------
14653
13 0.648815 1 P pz 10 -0.461308 1 P pz
14656
Vector 10 Occ=0.000000D+00 E= 4.076680D-01
14657
MO Center= 9.2D-16, -1.8D-15, -1.2D-15, r^2= 2.9D+00
14658
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14659
----- ------------ --------------- ----- ------------ ---------------
14660
4 1.813166 1 P s 3 1.460670 1 P s
14661
14 -0.166571 1 P dxx 17 -0.166571 1 P dyy
14662
19 -0.166571 1 P dzz
14664
Vector 11 Occ=0.000000D+00 E= 4.330067D-01
14665
MO Center= -1.2D-15, 2.4D-15, -3.1D-17, r^2= 3.5D+00
14666
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14667
----- ------------ --------------- ----- ------------ ---------------
14668
9 1.155000 1 P py 12 1.008873 1 P py
14669
8 -0.529959 1 P px 11 -0.462910 1 P px
14672
Vector 12 Occ=0.000000D+00 E= 4.330067D-01
14673
MO Center= -2.1D-16, -1.2D-16, -8.5D-17, r^2= 3.5D+00
14674
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14675
----- ------------ --------------- ----- ------------ ---------------
14676
8 1.116779 1 P px 11 0.975487 1 P px
14677
9 0.498065 1 P py 12 0.435052 1 P py
14678
10 -0.349104 1 P pz 13 -0.304936 1 P pz
14681
Vector 13 Occ=0.000000D+00 E= 4.330067D-01
14682
MO Center= 6.3D-16, 4.9D-16, 1.3D-15, r^2= 3.5D+00
14683
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14684
----- ------------ --------------- ----- ------------ ---------------
14685
10 1.221887 1 P pz 13 1.067298 1 P pz
14686
7 -0.315185 1 P pz 8 0.298474 1 P px
14687
11 0.260712 1 P px 9 0.187197 1 P py
14690
Vector 14 Occ=0.000000D+00 E= 9.589350D-01
14691
MO Center= -5.1D-16, 1.4D-16, -2.3D-16, r^2= 8.9D-01
14692
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14693
----- ------------ --------------- ----- ------------ ---------------
14694
16 1.668192 1 P dxz 18 -0.450445 1 P dyz
14696
Vector 15 Occ=0.000000D+00 E= 9.589350D-01
14697
MO Center= 2.8D-16, -2.2D-18, -1.6D-16, r^2= 8.9D-01
14698
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14699
----- ------------ --------------- ----- ------------ ---------------
14700
15 1.443288 1 P dxy 18 -0.941965 1 P dyz
14701
16 -0.163976 1 P dxz
14703
Vector 16 Occ=0.000000D+00 E= 9.589350D-01
14704
MO Center= -3.1D-16, -3.3D-16, -2.4D-16, r^2= 8.9D-01
14705
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14706
----- ------------ --------------- ----- ------------ ---------------
14707
18 1.381746 1 P dyz 15 0.949766 1 P dxy
14708
16 0.432953 1 P dxz
14710
Vector 17 Occ=0.000000D+00 E= 9.589350D-01
14711
MO Center= 2.2D-16, -8.5D-17, 7.6D-17, r^2= 8.9D-01
14712
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14713
----- ------------ --------------- ----- ------------ ---------------
14714
17 0.997384 1 P dyy 19 -0.553526 1 P dzz
14715
14 -0.443858 1 P dxx
14717
Vector 18 Occ=0.000000D+00 E= 9.589350D-01
14718
MO Center= 5.3D-16, 3.6D-17, 4.2D-16, r^2= 8.9D-01
14719
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14720
----- ------------ --------------- ----- ------------ ---------------
14721
14 0.895321 1 P dxx 19 -0.832253 1 P dzz
14723
Vector 19 Occ=0.000000D+00 E= 3.628576D+00
14724
MO Center= 1.3D-17, 1.5D-17, -7.9D-18, r^2= 7.3D-01
14725
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14726
----- ------------ --------------- ----- ------------ ---------------
14727
3 5.903806 1 P s 14 2.588099 1 P dxx
14728
17 2.588099 1 P dyy 19 2.588099 1 P dzz
14729
2 0.625705 1 P s 1 0.202349 1 P s
14732
alpha - beta orbital overlaps
14733
-----------------------------
14736
alpha 1 2 3 4 5 6 7 8 9 10
14737
beta 1 2 4 4 3 6 7 7 8 12
14738
overlap 1.000 1.000 0.667 0.735 0.712 0.999 0.617 0.726 0.792 0.731
14741
alpha 11 12 13 14 15 16 17 18 19
14742
beta 11 13 10 16 14 15 18 17 19
14743
overlap 0.744 0.942 0.999 0.883 0.996 0.882 0.777 0.777 1.000
14745
--------------------------
14746
Expectation value of S2:
14747
--------------------------
14748
<S2> = 3.7526 (Exact = 3.7500)
14751
Task times cpu: 8.4s wall: 8.4s
14754
NWChem Input Module
14755
-------------------
14758
xc_inp: hfexch multiplicative factor not found.
14759
cm06 uses PW91LDA as defaults.These defaults cannot be changed
14765
int_init: cando_txs set to always be F
14766
Caching 1-el integrals
14768
General Information
14769
-------------------
14770
SCF calculation type: DFT
14771
Wavefunction type: spin polarized.
14773
No. of electrons : 15
14774
Alpha electrons : 9
14777
Spin multiplicity: 4
14778
Use of symmetry is: off; symmetry adaption is: off
14779
Maximum number of iterations: 30
14780
AO basis - number of functions: 19
14781
number of shells: 8
14782
Convergence on energy requested: 1.00D-06
14783
Convergence on density requested: 1.00D-05
14784
Convergence on gradient requested: 5.00D-04
14788
Hartree-Fock (Exact) Exchange 1.000
14789
M06 Correlation Potential 1.000 non-local
14793
Grid used for XC integration: medium
14794
Radial quadrature: Mura-Knowles
14795
Angular quadrature: Lebedev.
14796
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
14797
--- ---------- --------- --------- ---------
14799
Grid pruning is: on
14800
Number of quadrature shells: 88
14801
Spatial weights used: Erf1
14803
Convergence Information
14804
-----------------------
14805
Convergence aids based upon iterative change in
14806
total energy or number of iterations.
14807
Levelshifting, if invoked, occurs when the
14808
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
14809
DIIS, if invoked, will attempt to extrapolate
14810
using up to (NFOCK): 10 stored Fock matrices.
14812
Damping( 0%) Levelshifting(0.5) DIIS
14813
--------------- ------------------- ---------------
14814
dE on: start ASAP start
14815
dE off: 2 iters 30 iters 30 iters
14818
Screening Tolerance Information
14819
-------------------------------
14820
Density screening/tol_rho: 1.00D-10
14821
AO Gaussian exp screening on grid/accAOfunc: 14
14822
CD Gaussian exp screening on grid/accCDfunc: 20
14823
XC Gaussian exp screening on grid/accXCfunc: 20
14824
Schwarz screening/accCoul: 1.00D-08
14827
Superposition of Atomic Density Guess
14828
-------------------------------------
14830
Sum of atomic energies: -340.59105084
14832
Non-variational initial energy
14833
------------------------------
14835
Total energy = -340.302856
14836
1-e energy = -471.084403
14837
2-e energy = 130.781547
14841
Time after variat. SCF: 202.5
14842
Time prior to 1st pass: 202.5
14844
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
14845
Record size in doubles = 12289 No. of grid_pts per rec = 3070
14846
Max. records in memory = 20 Max. recs in file = 56134
14849
Memory utilization after 1st SCF pass:
14850
Heap Space remaining (MW): 12.86 12860840
14851
Stack Space remaining (MW): 13.11 13106944
14853
convergence iter energy DeltaE RMS-Dens Diis-err time
14854
---------------- ----- ----------------- --------- --------- --------- ------
14855
d= 0,ls=0.0,diis 1 -341.3265926089 -3.41D+02 1.92D-02 3.25D-02 204.0
14858
d= 0,ls=0.0,diis 2 -341.3488843095 -2.23D-02 2.51D-03 7.10D-04 205.6
14860
d= 0,ls=0.0,diis 3 -341.3498546282 -9.70D-04 9.04D-04 6.24D-05 207.1
14862
d= 0,ls=0.0,diis 4 -341.3500011070 -1.46D-04 4.90D-04 7.35D-06 208.6
14864
d= 0,ls=0.0,diis 5 -341.3500235677 -2.25D-05 3.12D-05 6.29D-08 210.1
14866
d= 0,ls=0.0,diis 6 -341.3500235987 -3.10D-08 1.51D-06 3.25D-10 211.6
14870
Total DFT energy = -341.350023598726
14871
One electron energy = -471.704496093909
14872
Coulomb energy = 153.662009171613
14873
Exchange-Corr. energy = -23.307536676430
14874
Nuclear repulsion energy = 0.000000000000
14876
Numeric. integr. density = 14.999999990498
14878
Total iterative time = 9.1s
14882
DFT Final Alpha Molecular Orbital Analysis
14883
------------------------------------------
14885
Vector 1 Occ=1.000000D+00 E=-7.999950D+01
14886
MO Center= -4.1D-18, 4.3D-18, -7.4D-19, r^2= 4.1D-03
14887
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14888
----- ------------ --------------- ----- ------------ ---------------
14891
Vector 2 Occ=1.000000D+00 E=-7.545777D+00
14892
MO Center= 7.1D-17, 1.4D-16, -8.8D-17, r^2= 8.8D-02
14893
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14894
----- ------------ --------------- ----- ------------ ---------------
14895
2 1.051695 1 P s 1 0.300774 1 P s
14897
Vector 3 Occ=1.000000D+00 E=-5.445748D+00
14898
MO Center= -3.6D-17, -1.6D-16, 6.0D-17, r^2= 8.2D-02
14899
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14900
----- ------------ --------------- ----- ------------ ---------------
14901
6 0.953410 1 P py 5 0.287587 1 P px
14903
Vector 4 Occ=1.000000D+00 E=-5.445748D+00
14904
MO Center= -2.4D-19, 2.6D-17, -2.9D-18, r^2= 8.2D-02
14905
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14906
----- ------------ --------------- ----- ------------ ---------------
14907
5 0.921279 1 P px 7 0.291394 1 P pz
14910
Vector 5 Occ=1.000000D+00 E=-5.445748D+00
14911
MO Center= -8.0D-17, 1.4D-17, 4.5D-17, r^2= 8.2D-02
14912
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14913
----- ------------ --------------- ----- ------------ ---------------
14914
7 0.952253 1 P pz 5 -0.257944 1 P px
14917
Vector 6 Occ=1.000000D+00 E=-8.400108D-01
14918
MO Center= 5.0D-16, 1.2D-16, 5.4D-16, r^2= 1.2D+00
14919
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14920
----- ------------ --------------- ----- ------------ ---------------
14921
3 0.590745 1 P s 4 -0.437824 1 P s
14924
Vector 7 Occ=1.000000D+00 E=-4.002933D-01
14925
MO Center= 9.5D-17, 1.2D-16, 2.0D-16, r^2= 1.8D+00
14926
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14927
----- ------------ --------------- ----- ------------ ---------------
14928
8 0.521803 1 P px 10 -0.492893 1 P pz
14929
9 -0.344417 1 P py 11 -0.217659 1 P px
14930
13 0.205600 1 P pz 5 -0.177357 1 P px
14933
Vector 8 Occ=1.000000D+00 E=-4.002933D-01
14934
MO Center= 2.5D-17, -1.4D-16, 2.0D-16, r^2= 1.8D+00
14935
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14936
----- ------------ --------------- ----- ------------ ---------------
14937
9 0.607739 1 P py 8 0.502887 1 P px
14938
12 -0.253505 1 P py 11 -0.209768 1 P px
14939
6 -0.206566 1 P py 5 -0.170928 1 P px
14941
Vector 9 Occ=1.000000D+00 E=-4.002933D-01
14942
MO Center= -3.6D-16, 6.1D-16, -6.0D-16, r^2= 1.8D+00
14943
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14944
----- ------------ --------------- ----- ------------ ---------------
14945
10 0.615872 1 P pz 9 -0.381935 1 P py
14946
8 0.329653 1 P px 13 -0.256898 1 P pz
14947
7 -0.209331 1 P pz 12 0.159316 1 P py
14949
Vector 10 Occ=0.000000D+00 E= 3.128550D-01
14950
MO Center= 2.2D-15, 6.5D-16, -1.8D-16, r^2= 4.6D+00
14951
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14952
----- ------------ --------------- ----- ------------ ---------------
14953
11 1.176976 1 P px 8 1.034294 1 P px
14954
12 0.411285 1 P py 9 0.361426 1 P py
14957
Vector 11 Occ=0.000000D+00 E= 3.128550D-01
14958
MO Center= -3.2D-16, 6.8D-16, 9.2D-17, r^2= 4.6D+00
14959
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14960
----- ------------ --------------- ----- ------------ ---------------
14961
12 1.174196 1 P py 9 1.031851 1 P py
14962
11 -0.414150 1 P px 8 -0.363944 1 P px
14965
Vector 12 Occ=0.000000D+00 E= 3.128550D-01
14966
MO Center= -2.0D-17, -1.8D-16, 2.0D-15, r^2= 4.6D+00
14967
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14968
----- ------------ --------------- ----- ------------ ---------------
14969
13 1.243933 1 P pz 10 1.093134 1 P pz
14972
Vector 13 Occ=0.000000D+00 E= 3.935013D-01
14973
MO Center= -1.9D-15, -1.2D-15, -2.2D-15, r^2= 3.0D+00
14974
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14975
----- ------------ --------------- ----- ------------ ---------------
14976
4 1.840250 1 P s 3 1.467324 1 P s
14978
Vector 14 Occ=0.000000D+00 E= 8.001967D-01
14979
MO Center= -2.1D-17, 2.9D-17, -1.0D-16, r^2= 8.9D-01
14980
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14981
----- ------------ --------------- ----- ------------ ---------------
14982
18 1.714751 1 P dyz 15 0.215429 1 P dxy
14984
Vector 15 Occ=0.000000D+00 E= 8.001967D-01
14985
MO Center= 2.0D-16, 7.2D-18, -2.8D-17, r^2= 8.9D-01
14986
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14987
----- ------------ --------------- ----- ------------ ---------------
14988
15 1.699449 1 P dxy 18 -0.221769 1 P dyz
14989
16 0.217118 1 P dxz
14991
Vector 16 Occ=0.000000D+00 E= 8.001967D-01
14992
MO Center= -2.9D-16, -2.4D-17, 7.6D-18, r^2= 8.9D-01
14993
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14994
----- ------------ --------------- ----- ------------ ---------------
14995
16 1.701207 1 P dxz 15 -0.209808 1 P dxy
14997
Vector 17 Occ=0.000000D+00 E= 8.001967D-01
14998
MO Center= -2.0D-16, -1.6D-17, 7.2D-17, r^2= 8.9D-01
14999
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15000
----- ------------ --------------- ----- ------------ ---------------
15001
14 0.899935 1 P dxx 19 -0.817335 1 P dzz
15002
16 -0.152108 1 P dxz
15004
Vector 18 Occ=0.000000D+00 E= 8.001967D-01
15005
MO Center= -3.9D-17, -2.3D-16, -2.0D-16, r^2= 8.9D-01
15006
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15007
----- ------------ --------------- ----- ------------ ---------------
15008
17 0.987235 1 P dyy 19 -0.572892 1 P dzz
15009
14 -0.414342 1 P dxx 16 0.170353 1 P dxz
15011
Vector 19 Occ=0.000000D+00 E= 3.468039D+00
15012
MO Center= -4.9D-18, 4.7D-18, -1.5D-18, r^2= 7.4D-01
15013
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15014
----- ------------ --------------- ----- ------------ ---------------
15015
3 5.898786 1 P s 14 2.588925 1 P dxx
15016
17 2.588925 1 P dyy 19 2.588925 1 P dzz
15017
2 0.625781 1 P s 1 0.201674 1 P s
15020
DFT Final Beta Molecular Orbital Analysis
15021
-----------------------------------------
15023
Vector 1 Occ=1.000000D+00 E=-7.997813D+01
15024
MO Center= 1.6D-19, -2.6D-18, -2.7D-18, r^2= 4.1D-03
15025
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15026
----- ------------ --------------- ----- ------------ ---------------
15029
Vector 2 Occ=1.000000D+00 E=-7.528723D+00
15030
MO Center= 3.5D-18, -3.6D-17, 1.3D-16, r^2= 8.8D-02
15031
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15032
----- ------------ --------------- ----- ------------ ---------------
15033
2 1.050524 1 P s 1 0.300149 1 P s
15035
Vector 3 Occ=1.000000D+00 E=-5.410779D+00
15036
MO Center= -8.3D-17, 5.6D-17, -7.2D-17, r^2= 8.3D-02
15037
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15038
----- ------------ --------------- ----- ------------ ---------------
15039
7 0.826841 1 P pz 5 0.455155 1 P px
15042
Vector 4 Occ=1.000000D+00 E=-5.410779D+00
15043
MO Center= 1.5D-17, 5.2D-17, -5.3D-17, r^2= 8.3D-02
15044
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15045
----- ------------ --------------- ----- ------------ ---------------
15046
5 0.689316 1 P px 7 -0.558033 1 P pz
15049
Vector 5 Occ=1.000000D+00 E=-5.410779D+00
15050
MO Center= 2.7D-17, 3.6D-17, -1.5D-17, r^2= 8.3D-02
15051
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15052
----- ------------ --------------- ----- ------------ ---------------
15053
6 0.825894 1 P py 5 -0.559434 1 P px
15055
Vector 6 Occ=1.000000D+00 E=-6.100391D-01
15056
MO Center= -1.0D-15, -8.8D-16, -1.1D-15, r^2= 1.3D+00
15057
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15058
----- ------------ --------------- ----- ------------ ---------------
15059
3 0.621667 1 P s 4 -0.511652 1 P s
15062
Vector 7 Occ=0.000000D+00 E=-5.746968D-03
15063
MO Center= 1.6D-16, -2.6D-16, 7.8D-16, r^2= 2.6D+00
15064
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15065
----- ------------ --------------- ----- ------------ ---------------
15066
13 0.551898 1 P pz 10 -0.472905 1 P pz
15067
12 -0.236875 1 P py 9 0.202971 1 P py
15070
Vector 8 Occ=0.000000D+00 E=-5.746968D-03
15071
MO Center= 8.5D-16, 1.6D-15, 5.1D-16, r^2= 2.6D+00
15072
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15073
----- ------------ --------------- ----- ------------ ---------------
15074
12 0.522424 1 P py 9 -0.447650 1 P py
15075
11 0.263150 1 P px 8 -0.225486 1 P px
15076
6 0.175707 1 P py 13 0.173174 1 P pz
15078
Vector 9 Occ=0.000000D+00 E=-5.746968D-03
15079
MO Center= 2.9D-16, -9.6D-17, -2.5D-17, r^2= 2.6D+00
15080
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15081
----- ------------ --------------- ----- ------------ ---------------
15082
11 0.539864 1 P px 8 -0.462593 1 P px
15083
12 -0.207672 1 P py 13 -0.193865 1 P pz
15084
5 0.181573 1 P px 9 0.177948 1 P py
15087
Vector 10 Occ=0.000000D+00 E= 3.845917D-01
15088
MO Center= -5.8D-15, -4.5D-15, -6.3D-15, r^2= 3.0D+00
15089
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15090
----- ------------ --------------- ----- ------------ ---------------
15091
4 1.820823 1 P s 3 1.402058 1 P s
15092
14 -0.188483 1 P dxx 17 -0.188483 1 P dyy
15093
19 -0.188483 1 P dzz
15095
Vector 11 Occ=0.000000D+00 E= 4.359729D-01
15096
MO Center= 6.3D-15, 4.9D-16, 4.2D-16, r^2= 3.7D+00
15097
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15098
----- ------------ --------------- ----- ------------ ---------------
15099
8 1.242529 1 P px 11 1.131132 1 P px
15102
Vector 12 Occ=0.000000D+00 E= 4.359729D-01
15103
MO Center= -2.7D-16, 3.5D-15, -1.8D-17, r^2= 3.7D+00
15104
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15105
----- ------------ --------------- ----- ------------ ---------------
15106
9 1.245506 1 P py 12 1.133842 1 P py
15109
Vector 13 Occ=0.000000D+00 E= 4.359729D-01
15110
MO Center= -3.5D-16, 1.3D-16, 6.0D-15, r^2= 3.7D+00
15111
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15112
----- ------------ --------------- ----- ------------ ---------------
15113
10 1.245416 1 P pz 13 1.133760 1 P pz
15116
Vector 14 Occ=0.000000D+00 E= 9.207816D-01
15117
MO Center= 2.3D-16, -2.1D-16, -4.2D-17, r^2= 8.9D-01
15118
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15119
----- ------------ --------------- ----- ------------ ---------------
15120
15 1.719497 1 P dxy 18 -0.198459 1 P dyz
15122
Vector 15 Occ=0.000000D+00 E= 9.207816D-01
15123
MO Center= -1.5D-16, 2.2D-16, -4.3D-16, r^2= 8.9D-01
15124
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15125
----- ------------ --------------- ----- ------------ ---------------
15126
18 1.417572 1 P dyz 16 -0.976568 1 P dxz
15127
15 0.190027 1 P dxy
15129
Vector 16 Occ=0.000000D+00 E= 9.207816D-01
15130
MO Center= -1.4D-16, -8.0D-17, 1.3D-16, r^2= 8.9D-01
15131
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15132
----- ------------ --------------- ----- ------------ ---------------
15133
16 1.428353 1 P dxz 18 0.971936 1 P dyz
15135
Vector 17 Occ=0.000000D+00 E= 9.207816D-01
15136
MO Center= 1.6D-16, 4.7D-16, -1.2D-17, r^2= 8.9D-01
15137
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15138
----- ------------ --------------- ----- ------------ ---------------
15139
17 0.956979 1 P dyy 14 -0.723974 1 P dxx
15140
19 -0.233005 1 P dzz
15142
Vector 18 Occ=0.000000D+00 E= 9.207816D-01
15143
MO Center= -1.6D-16, 2.3D-16, -2.2D-16, r^2= 8.9D-01
15144
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15145
----- ------------ --------------- ----- ------------ ---------------
15146
19 0.972200 1 P dzz 14 -0.688700 1 P dxx
15147
17 -0.283499 1 P dyy
15149
Vector 19 Occ=0.000000D+00 E= 3.467851D+00
15150
MO Center= 3.5D-17, 1.5D-17, 2.1D-17, r^2= 7.2D-01
15151
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15152
----- ------------ --------------- ----- ------------ ---------------
15153
3 5.911692 1 P s 14 2.586548 1 P dxx
15154
17 2.586548 1 P dyy 19 2.586548 1 P dzz
15155
2 0.623527 1 P s 1 0.202181 1 P s
15158
alpha - beta orbital overlaps
15159
-----------------------------
15162
alpha 1 2 3 4 5 6 7 8 9 10
15163
beta 1 2 4 5 3 6 9 8 7 11
15164
overlap 1.000 1.000 0.680 0.732 0.723 0.999 0.899 0.939 0.933 0.941
15167
alpha 11 12 13 14 15 16 17 18 19
15168
beta 12 13 10 15 14 16 18 17 19
15169
overlap 0.934 0.965 0.999 0.797 0.990 0.781 0.928 0.913 1.000
15171
--------------------------
15172
Expectation value of S2:
15173
--------------------------
15174
<S2> = 3.7519 (Exact = 3.7500)
15177
Task times cpu: 9.2s wall: 9.3s
15180
NWChem Input Module
15181
-------------------
15184
xc_inp: hfexch multiplicative factor not found.
15185
cm06-L uses PW91LDA as defaults.These defaults cannot be changed
15191
int_init: cando_txs set to always be F
15192
Caching 1-el integrals
15194
General Information
15195
-------------------
15196
SCF calculation type: DFT
15197
Wavefunction type: spin polarized.
15199
No. of electrons : 15
15200
Alpha electrons : 9
15203
Spin multiplicity: 4
15204
Use of symmetry is: off; symmetry adaption is: off
15205
Maximum number of iterations: 30
15206
AO basis - number of functions: 19
15207
number of shells: 8
15208
Convergence on energy requested: 1.00D-06
15209
Convergence on density requested: 1.00D-05
15210
Convergence on gradient requested: 5.00D-04
15214
Hartree-Fock (Exact) Exchange 1.000
15215
M06-L Correlation Potential 1.000 non-local
15219
Grid used for XC integration: medium
15220
Radial quadrature: Mura-Knowles
15221
Angular quadrature: Lebedev.
15222
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
15223
--- ---------- --------- --------- ---------
15225
Grid pruning is: on
15226
Number of quadrature shells: 88
15227
Spatial weights used: Erf1
15229
Convergence Information
15230
-----------------------
15231
Convergence aids based upon iterative change in
15232
total energy or number of iterations.
15233
Levelshifting, if invoked, occurs when the
15234
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
15235
DIIS, if invoked, will attempt to extrapolate
15236
using up to (NFOCK): 10 stored Fock matrices.
15238
Damping( 0%) Levelshifting(0.5) DIIS
15239
--------------- ------------------- ---------------
15240
dE on: start ASAP start
15241
dE off: 2 iters 30 iters 30 iters
15244
Screening Tolerance Information
15245
-------------------------------
15246
Density screening/tol_rho: 1.00D-10
15247
AO Gaussian exp screening on grid/accAOfunc: 14
15248
CD Gaussian exp screening on grid/accCDfunc: 20
15249
XC Gaussian exp screening on grid/accXCfunc: 20
15250
Schwarz screening/accCoul: 1.00D-08
15253
Superposition of Atomic Density Guess
15254
-------------------------------------
15256
Sum of atomic energies: -340.59105084
15258
Non-variational initial energy
15259
------------------------------
15261
Total energy = -340.302856
15262
1-e energy = -471.084403
15263
2-e energy = 130.781547
15267
Time after variat. SCF: 211.7
15268
Time prior to 1st pass: 211.7
15270
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
15271
Record size in doubles = 12289 No. of grid_pts per rec = 3070
15272
Max. records in memory = 20 Max. recs in file = 56134
15275
Memory utilization after 1st SCF pass:
15276
Heap Space remaining (MW): 12.86 12860840
15277
Stack Space remaining (MW): 13.11 13106944
15279
convergence iter energy DeltaE RMS-Dens Diis-err time
15280
---------------- ----- ----------------- --------- --------- --------- ------
15281
d= 0,ls=0.0,diis 1 -341.3001939895 -3.41D+02 1.88D-02 3.23D-02 213.3
15284
d= 0,ls=0.0,diis 2 -341.3236800067 -2.35D-02 3.31D-03 9.59D-04 214.8
15286
d= 0,ls=0.0,diis 3 -341.3249215205 -1.24D-03 9.97D-04 7.85D-05 216.3
15288
d= 0,ls=0.0,diis 4 -341.3250259194 -1.04D-04 4.54D-04 7.10D-06 217.9
15290
d= 0,ls=0.0,diis 5 -341.3250389828 -1.31D-05 1.41D-05 2.28D-08 219.4
15292
d= 0,ls=0.0,diis 6 -341.3250389930 -1.01D-08 4.55D-06 1.34D-09 220.9
15296
Total DFT energy = -341.325038992964
15297
One electron energy = -471.684154509788
15298
Coulomb energy = 153.638628849442
15299
Exchange-Corr. energy = -23.279513332618
15300
Nuclear repulsion energy = 0.000000000000
15302
Numeric. integr. density = 14.999999990849
15304
Total iterative time = 9.2s
15308
DFT Final Alpha Molecular Orbital Analysis
15309
------------------------------------------
15311
Vector 1 Occ=1.000000D+00 E=-7.999196D+01
15312
MO Center= 5.7D-18, 5.0D-18, 2.7D-18, r^2= 4.1D-03
15313
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15314
----- ------------ --------------- ----- ------------ ---------------
15317
Vector 2 Occ=1.000000D+00 E=-7.543609D+00
15318
MO Center= -5.2D-17, -9.0D-18, -3.4D-17, r^2= 8.9D-02
15319
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15320
----- ------------ --------------- ----- ------------ ---------------
15321
2 1.050592 1 P s 1 0.300427 1 P s
15323
Vector 3 Occ=1.000000D+00 E=-5.447286D+00
15324
MO Center= 8.9D-18, -1.0D-17, -9.8D-18, r^2= 8.2D-02
15325
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15326
----- ------------ --------------- ----- ------------ ---------------
15327
5 0.773692 1 P px 7 0.525355 1 P pz
15330
Vector 4 Occ=1.000000D+00 E=-5.447286D+00
15331
MO Center= 3.4D-17, -2.2D-17, -4.6D-18, r^2= 8.2D-02
15332
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15333
----- ------------ --------------- ----- ------------ ---------------
15334
7 0.840396 1 P pz 5 -0.532994 1 P px
15336
Vector 5 Occ=1.000000D+00 E=-5.447286D+00
15337
MO Center= -2.3D-17, -1.7D-17, -2.7D-17, r^2= 8.2D-02
15338
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15339
----- ------------ --------------- ----- ------------ ---------------
15340
6 0.931492 1 P py 5 0.338503 1 P px
15342
Vector 6 Occ=1.000000D+00 E=-8.492770D-01
15343
MO Center= 7.5D-17, 3.4D-16, 5.4D-17, r^2= 1.2D+00
15344
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15345
----- ------------ --------------- ----- ------------ ---------------
15346
3 0.566515 1 P s 4 -0.443686 1 P s
15349
Vector 7 Occ=1.000000D+00 E=-4.082344D-01
15350
MO Center= 1.3D-16, 4.7D-17, -9.0D-17, r^2= 1.7D+00
15351
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15352
----- ------------ --------------- ----- ------------ ---------------
15353
9 0.579406 1 P py 10 0.513919 1 P pz
15354
12 -0.235955 1 P py 13 -0.209286 1 P pz
15355
8 0.205288 1 P px 6 -0.197160 1 P py
15358
Vector 8 Occ=1.000000D+00 E=-4.082344D-01
15359
MO Center= -4.4D-16, 4.0D-16, 3.7D-16, r^2= 1.7D+00
15360
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15361
----- ------------ --------------- ----- ------------ ---------------
15362
8 0.774483 1 P px 11 -0.315397 1 P px
15363
5 -0.263541 1 P px 9 -0.153230 1 P py
15365
Vector 9 Occ=1.000000D+00 E=-4.082344D-01
15366
MO Center= -3.3D-17, -1.6D-16, 1.2D-16, r^2= 1.7D+00
15367
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15368
----- ------------ --------------- ----- ------------ ---------------
15369
10 0.599325 1 P pz 9 -0.531767 1 P py
15370
13 -0.244067 1 P pz 12 0.216555 1 P py
15371
7 -0.203938 1 P pz 6 0.180950 1 P py
15373
Vector 10 Occ=0.000000D+00 E= 3.427979D-01
15374
MO Center= 1.5D-15, -1.2D-15, -1.6D-16, r^2= 4.6D+00
15375
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15376
----- ------------ --------------- ----- ------------ ---------------
15377
11 0.997456 1 P px 8 0.872498 1 P px
15378
12 -0.750603 1 P py 9 -0.656570 1 P py
15379
5 -0.208127 1 P px 6 0.156619 1 P py
15381
Vector 11 Occ=0.000000D+00 E= 3.427979D-01
15382
MO Center= 7.1D-16, 1.1D-15, 1.7D-16, r^2= 4.6D+00
15383
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15384
----- ------------ --------------- ----- ------------ ---------------
15385
12 0.995702 1 P py 9 0.870964 1 P py
15386
11 0.741889 1 P px 8 0.648947 1 P px
15387
6 -0.207761 1 P py 5 -0.154801 1 P px
15389
Vector 12 Occ=0.000000D+00 E= 3.427979D-01
15390
MO Center= -9.3D-17, -1.7D-16, 1.5D-15, r^2= 4.6D+00
15391
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15392
----- ------------ --------------- ----- ------------ ---------------
15393
13 1.240566 1 P pz 10 1.085153 1 P pz
15396
Vector 13 Occ=0.000000D+00 E= 3.857771D-01
15397
MO Center= -2.2D-15, 1.8D-16, -1.7D-15, r^2= 3.0D+00
15398
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15399
----- ------------ --------------- ----- ------------ ---------------
15400
4 1.838824 1 P s 3 1.424263 1 P s
15401
14 -0.168624 1 P dxx 17 -0.168624 1 P dyy
15402
19 -0.168624 1 P dzz
15404
Vector 14 Occ=0.000000D+00 E= 7.968663D-01
15405
MO Center= -2.6D-17, 1.3D-16, -5.7D-17, r^2= 8.9D-01
15406
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15407
----- ------------ --------------- ----- ------------ ---------------
15408
18 1.645477 1 P dyz 16 -0.471215 1 P dxz
15409
15 -0.243539 1 P dxy
15411
Vector 15 Occ=0.000000D+00 E= 7.968663D-01
15412
MO Center= 4.8D-18, 5.9D-18, 1.5D-16, r^2= 8.9D-01
15413
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15414
----- ------------ --------------- ----- ------------ ---------------
15415
16 1.661470 1 P dxz 18 0.485195 1 P dyz
15417
Vector 16 Occ=0.000000D+00 E= 7.968663D-01
15418
MO Center= 6.4D-17, 2.7D-16, -1.1D-17, r^2= 8.9D-01
15419
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15420
----- ------------ --------------- ----- ------------ ---------------
15421
15 1.713242 1 P dxy 18 0.218798 1 P dyz
15423
Vector 17 Occ=0.000000D+00 E= 7.968663D-01
15424
MO Center= -4.5D-17, -6.8D-17, -3.4D-17, r^2= 8.9D-01
15425
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15426
----- ------------ --------------- ----- ------------ ---------------
15427
14 0.966450 1 P dxx 19 -0.700696 1 P dzz
15428
17 -0.265754 1 P dyy
15430
Vector 18 Occ=0.000000D+00 E= 7.968663D-01
15431
MO Center= -4.0D-17, -3.0D-17, -2.9D-16, r^2= 8.9D-01
15432
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15433
----- ------------ --------------- ----- ------------ ---------------
15434
17 0.961888 1 P dyy 19 -0.712995 1 P dzz
15435
14 -0.248893 1 P dxx
15437
Vector 19 Occ=0.000000D+00 E= 3.496301D+00
15438
MO Center= 8.1D-18, -3.9D-18, -3.8D-18, r^2= 7.3D-01
15439
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15440
----- ------------ --------------- ----- ------------ ---------------
15441
3 5.911823 1 P s 14 2.587631 1 P dxx
15442
17 2.587631 1 P dyy 19 2.587631 1 P dzz
15443
2 0.628140 1 P s 1 0.202816 1 P s
15446
DFT Final Beta Molecular Orbital Analysis
15447
-----------------------------------------
15449
Vector 1 Occ=1.000000D+00 E=-7.996936D+01
15450
MO Center= 3.4D-19, -2.2D-18, -2.5D-18, r^2= 4.1D-03
15451
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15452
----- ------------ --------------- ----- ------------ ---------------
15455
Vector 2 Occ=1.000000D+00 E=-7.522685D+00
15456
MO Center= -1.2D-18, -3.6D-17, 1.2D-16, r^2= 8.9D-02
15457
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15458
----- ------------ --------------- ----- ------------ ---------------
15459
2 1.049999 1 P s 1 0.299988 1 P s
15461
Vector 3 Occ=1.000000D+00 E=-5.408593D+00
15462
MO Center= 2.8D-17, 2.3D-18, 3.8D-17, r^2= 8.3D-02
15463
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15464
----- ------------ --------------- ----- ------------ ---------------
15465
5 0.902948 1 P px 7 -0.423405 1 P pz
15467
Vector 4 Occ=1.000000D+00 E=-5.408593D+00
15468
MO Center= 7.8D-17, -2.0D-17, -1.1D-16, r^2= 8.3D-02
15469
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15470
----- ------------ --------------- ----- ------------ ---------------
15471
7 0.886124 1 P pz 5 0.415787 1 P px
15474
Vector 5 Occ=1.000000D+00 E=-5.408593D+00
15475
MO Center= 2.6D-17, -2.9D-17, -5.7D-18, r^2= 8.3D-02
15476
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15477
----- ------------ --------------- ----- ------------ ---------------
15478
6 0.978822 1 P py 7 0.173493 1 P pz
15480
Vector 6 Occ=1.000000D+00 E=-6.121214D-01
15481
MO Center= -3.5D-16, -2.8D-16, -4.3D-16, r^2= 1.3D+00
15482
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15483
----- ------------ --------------- ----- ------------ ---------------
15484
3 0.615547 1 P s 4 -0.522306 1 P s
15487
Vector 7 Occ=0.000000D+00 E=-2.147340D-03
15488
MO Center= 1.5D-17, 3.9D-16, 5.4D-20, r^2= 2.7D+00
15489
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15490
----- ------------ --------------- ----- ------------ ---------------
15491
12 0.624469 1 P py 9 -0.502764 1 P py
15494
Vector 8 Occ=0.000000D+00 E=-2.147340D-03
15495
MO Center= 2.2D-16, -1.9D-17, -5.5D-17, r^2= 2.7D+00
15496
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15497
----- ------------ --------------- ----- ------------ ---------------
15498
11 0.616436 1 P px 8 -0.496297 1 P px
15501
Vector 9 Occ=0.000000D+00 E=-2.147340D-03
15502
MO Center= 8.8D-17, 3.1D-16, 6.4D-16, r^2= 2.7D+00
15503
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15504
----- ------------ --------------- ----- ------------ ---------------
15505
13 0.615227 1 P pz 10 -0.495324 1 P pz
15508
Vector 10 Occ=0.000000D+00 E= 3.933845D-01
15509
MO Center= -9.7D-16, 8.3D-16, -1.6D-15, r^2= 2.9D+00
15510
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15511
----- ------------ --------------- ----- ------------ ---------------
15512
4 1.818066 1 P s 3 1.479668 1 P s
15513
14 -0.155958 1 P dxx 17 -0.155958 1 P dyy
15514
19 -0.155958 1 P dzz
15516
Vector 11 Occ=0.000000D+00 E= 4.581463D-01
15517
MO Center= 3.5D-16, 1.0D-16, -3.0D-16, r^2= 3.6D+00
15518
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15519
----- ------------ --------------- ----- ------------ ---------------
15520
8 1.233482 1 P px 11 1.107383 1 P px
15521
5 -0.317033 1 P px 9 0.244810 1 P py
15524
Vector 12 Occ=0.000000D+00 E= 4.581463D-01
15525
MO Center= 1.1D-16, -1.0D-15, 5.7D-17, r^2= 3.6D+00
15526
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15527
----- ------------ --------------- ----- ------------ ---------------
15528
9 1.233494 1 P py 12 1.107394 1 P py
15529
6 -0.317037 1 P py 8 -0.245140 1 P px
15530
11 -0.220079 1 P px
15532
Vector 13 Occ=0.000000D+00 E= 4.581463D-01
15533
MO Center= 1.7D-16, 1.7D-16, 1.3D-15, r^2= 3.6D+00
15534
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15535
----- ------------ --------------- ----- ------------ ---------------
15536
10 1.257414 1 P pz 13 1.128868 1 P pz
15539
Vector 14 Occ=0.000000D+00 E= 9.452629D-01
15540
MO Center= 5.2D-18, -5.5D-17, 5.1D-17, r^2= 8.9D-01
15541
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15542
----- ------------ --------------- ----- ------------ ---------------
15543
16 1.545213 1 P dxz 15 -0.737095 1 P dxy
15544
18 0.261068 1 P dyz
15546
Vector 15 Occ=0.000000D+00 E= 9.452629D-01
15547
MO Center= 3.2D-17, -2.5D-16, -3.3D-16, r^2= 8.9D-01
15548
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15549
----- ------------ --------------- ----- ------------ ---------------
15550
18 1.711554 1 P dyz 16 -0.255931 1 P dxz
15552
Vector 16 Occ=0.000000D+00 E= 9.452629D-01
15553
MO Center= -2.2D-16, 6.4D-18, -7.5D-18, r^2= 8.9D-01
15554
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15555
----- ------------ --------------- ----- ------------ ---------------
15556
15 1.564188 1 P dxy 16 0.739460 1 P dxz
15558
Vector 17 Occ=0.000000D+00 E= 9.452629D-01
15559
MO Center= -2.2D-17, 2.2D-16, 3.2D-16, r^2= 8.9D-01
15560
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15561
----- ------------ --------------- ----- ------------ ---------------
15562
19 0.976487 1 P dzz 14 -0.673687 1 P dxx
15563
17 -0.302800 1 P dyy
15565
Vector 18 Occ=0.000000D+00 E= 9.452629D-01
15566
MO Center= 5.8D-16, 1.5D-16, -9.0D-17, r^2= 8.9D-01
15567
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15568
----- ------------ --------------- ----- ------------ ---------------
15569
17 0.952196 1 P dyy 14 -0.738942 1 P dxx
15570
19 -0.213253 1 P dzz
15572
Vector 19 Occ=0.000000D+00 E= 3.595328D+00
15573
MO Center= 1.3D-17, 2.2D-17, 1.3D-17, r^2= 7.4D-01
15574
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15575
----- ------------ --------------- ----- ------------ ---------------
15576
3 5.893420 1 P s 14 2.588699 1 P dxx
15577
17 2.588699 1 P dyy 19 2.588699 1 P dzz
15578
2 0.622770 1 P s 1 0.201184 1 P s
15581
alpha - beta orbital overlaps
15582
-----------------------------
15585
alpha 1 2 3 4 5 6 7 8 9 10
15586
beta 1 2 4 3 5 6 9 8 7 12
15587
overlap 1.000 1.000 0.858 0.840 0.964 0.999 0.702 0.958 0.696 0.722
15590
alpha 11 12 13 14 15 16 17 18 19
15591
beta 11 13 10 15 14 16 17 18 19
15592
overlap 0.712 0.959 0.999 0.974 0.887 0.870 0.836 0.835 1.000
15594
--------------------------
15595
Expectation value of S2:
15596
--------------------------
15597
<S2> = 3.7522 (Exact = 3.7500)
15600
Task times cpu: 9.3s wall: 9.3s
15603
NWChem Input Module
15604
-------------------
15607
xc_inp: hfexch multiplicative factor not found.
15608
cm06-2x uses PW91LDA as defaults.These defaults cannot be changed
15614
int_init: cando_txs set to always be F
15615
Caching 1-el integrals
15617
General Information
15618
-------------------
15619
SCF calculation type: DFT
15620
Wavefunction type: spin polarized.
15622
No. of electrons : 15
15623
Alpha electrons : 9
15626
Spin multiplicity: 4
15627
Use of symmetry is: off; symmetry adaption is: off
15628
Maximum number of iterations: 30
15629
AO basis - number of functions: 19
15630
number of shells: 8
15631
Convergence on energy requested: 1.00D-06
15632
Convergence on density requested: 1.00D-05
15633
Convergence on gradient requested: 5.00D-04
15637
Hartree-Fock (Exact) Exchange 1.000
15638
M06-2X Correlation Potential 1.000 non-local
15642
Grid used for XC integration: medium
15643
Radial quadrature: Mura-Knowles
15644
Angular quadrature: Lebedev.
15645
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
15646
--- ---------- --------- --------- ---------
15648
Grid pruning is: on
15649
Number of quadrature shells: 88
15650
Spatial weights used: Erf1
15652
Convergence Information
15653
-----------------------
15654
Convergence aids based upon iterative change in
15655
total energy or number of iterations.
15656
Levelshifting, if invoked, occurs when the
15657
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
15658
DIIS, if invoked, will attempt to extrapolate
15659
using up to (NFOCK): 10 stored Fock matrices.
15661
Damping( 0%) Levelshifting(0.5) DIIS
15662
--------------- ------------------- ---------------
15663
dE on: start ASAP start
15664
dE off: 2 iters 30 iters 30 iters
15667
Screening Tolerance Information
15668
-------------------------------
15669
Density screening/tol_rho: 1.00D-10
15670
AO Gaussian exp screening on grid/accAOfunc: 14
15671
CD Gaussian exp screening on grid/accCDfunc: 20
15672
XC Gaussian exp screening on grid/accXCfunc: 20
15673
Schwarz screening/accCoul: 1.00D-08
15676
Superposition of Atomic Density Guess
15677
-------------------------------------
15679
Sum of atomic energies: -340.59105084
15681
Non-variational initial energy
15682
------------------------------
15684
Total energy = -340.302856
15685
1-e energy = -471.084403
15686
2-e energy = 130.781547
15690
Time after variat. SCF: 221.0
15691
Time prior to 1st pass: 221.0
15693
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
15694
Record size in doubles = 12289 No. of grid_pts per rec = 3070
15695
Max. records in memory = 20 Max. recs in file = 56134
15698
Memory utilization after 1st SCF pass:
15699
Heap Space remaining (MW): 12.86 12860840
15700
Stack Space remaining (MW): 13.11 13106944
15702
convergence iter energy DeltaE RMS-Dens Diis-err time
15703
---------------- ----- ----------------- --------- --------- --------- ------
15704
d= 0,ls=0.0,diis 1 -341.2781107212 -3.41D+02 1.83D-02 2.95D-02 222.6
15707
d= 0,ls=0.0,diis 2 -341.2998938133 -2.18D-02 3.52D-03 1.11D-03 224.1
15709
d= 0,ls=0.0,diis 3 -341.3015100964 -1.62D-03 1.29D-03 1.34D-04 225.6
15711
d= 0,ls=0.0,diis 4 -341.3017335160 -2.23D-04 7.81D-04 1.82D-05 227.1
15713
d= 0,ls=0.0,diis 5 -341.3017745158 -4.10D-05 3.50D-05 8.98D-08 228.6
15715
d= 0,ls=0.0,diis 6 -341.3017745664 -5.06D-08 6.08D-06 2.08D-09 230.1
15719
Total DFT energy = -341.301774566398
15720
One electron energy = -471.688822465901
15721
Coulomb energy = 153.645200122045
15722
Exchange-Corr. energy = -23.258152222541
15723
Nuclear repulsion energy = 0.000000000000
15725
Numeric. integr. density = 14.999999990955
15727
Total iterative time = 9.1s
15731
DFT Final Alpha Molecular Orbital Analysis
15732
------------------------------------------
15734
Vector 1 Occ=1.000000D+00 E=-8.000921D+01
15735
MO Center= 3.4D-19, 1.7D-18, 2.1D-18, r^2= 4.1D-03
15736
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15737
----- ------------ --------------- ----- ------------ ---------------
15740
Vector 2 Occ=1.000000D+00 E=-7.551605D+00
15741
MO Center= 9.1D-17, 4.3D-17, 2.6D-18, r^2= 8.9D-02
15742
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15743
----- ------------ --------------- ----- ------------ ---------------
15744
2 1.050381 1 P s 1 0.300549 1 P s
15746
Vector 3 Occ=1.000000D+00 E=-5.459276D+00
15747
MO Center= -1.5D-18, -1.1D-16, -7.7D-17, r^2= 8.2D-02
15748
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15749
----- ------------ --------------- ----- ------------ ---------------
15750
7 0.743519 1 P pz 6 0.649459 1 P py
15753
Vector 4 Occ=1.000000D+00 E=-5.459276D+00
15754
MO Center= -9.9D-17, 2.8D-17, 1.3D-18, r^2= 8.2D-02
15755
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15756
----- ------------ --------------- ----- ------------ ---------------
15757
6 0.665047 1 P py 5 -0.583395 1 P px
15760
Vector 5 Occ=1.000000D+00 E=-5.459276D+00
15761
MO Center= -4.1D-17, -4.1D-18, 4.2D-18, r^2= 8.2D-02
15762
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15763
----- ------------ --------------- ----- ------------ ---------------
15764
5 0.796409 1 P px 7 -0.479392 1 P pz
15767
Vector 6 Occ=1.000000D+00 E=-8.456410D-01
15768
MO Center= 4.3D-16, 7.0D-16, 8.6D-16, r^2= 1.2D+00
15769
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15770
----- ------------ --------------- ----- ------------ ---------------
15771
3 0.608263 1 P s 4 -0.443112 1 P s
15774
Vector 7 Occ=1.000000D+00 E=-4.038757D-01
15775
MO Center= 3.4D-16, 5.8D-16, -3.9D-16, r^2= 1.7D+00
15776
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15777
----- ------------ --------------- ----- ------------ ---------------
15778
10 0.634821 1 P pz 9 -0.435880 1 P py
15779
13 -0.256656 1 P pz 8 -0.226752 1 P px
15780
7 -0.215960 1 P pz 12 0.176225 1 P py
15782
Vector 8 Occ=1.000000D+00 E=-4.038757D-01
15783
MO Center= -1.8D-16, -7.0D-16, -5.2D-16, r^2= 1.7D+00
15784
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15785
----- ------------ --------------- ----- ------------ ---------------
15786
9 0.571802 1 P py 10 0.491195 1 P pz
15787
8 0.276001 1 P px 12 -0.231177 1 P py
15788
13 -0.198588 1 P pz 6 -0.194522 1 P py
15791
Vector 9 Occ=1.000000D+00 E=-4.038757D-01
15792
MO Center= -2.3D-16, 2.7D-16, 2.0D-16, r^2= 1.7D+00
15793
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15794
----- ------------ --------------- ----- ------------ ---------------
15795
8 0.718897 1 P px 9 -0.357012 1 P py
15796
11 -0.290648 1 P px 5 -0.244562 1 P px
15798
Vector 10 Occ=0.000000D+00 E= 3.569332D-01
15799
MO Center= -1.0D-15, 2.1D-15, 7.0D-17, r^2= 4.6D+00
15800
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15801
----- ------------ --------------- ----- ------------ ---------------
15802
12 1.097727 1 P py 9 0.958878 1 P py
15803
11 -0.593337 1 P px 8 -0.518288 1 P px
15806
Vector 11 Occ=0.000000D+00 E= 3.569332D-01
15807
MO Center= 8.6D-15, 4.6D-15, 1.2D-15, r^2= 4.6D+00
15808
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15809
----- ------------ --------------- ----- ------------ ---------------
15810
11 1.094787 1 P px 8 0.956310 1 P px
15811
12 0.581138 1 P py 9 0.507631 1 P py
15812
5 -0.228150 1 P px 13 0.161223 1 P pz
15814
Vector 12 Occ=0.000000D+00 E= 3.569332D-01
15815
MO Center= -7.1D-16, -8.1D-16, 7.1D-15, r^2= 4.6D+00
15816
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15817
----- ------------ --------------- ----- ------------ ---------------
15818
13 1.237360 1 P pz 10 1.080850 1 P pz
15821
Vector 13 Occ=0.000000D+00 E= 3.845432D-01
15822
MO Center= -6.6D-15, -5.4D-15, -8.3D-15, r^2= 3.0D+00
15823
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15824
----- ------------ --------------- ----- ------------ ---------------
15825
4 1.838992 1 P s 3 1.463443 1 P s
15826
14 -0.151368 1 P dxx 17 -0.151368 1 P dyy
15827
19 -0.151368 1 P dzz
15829
Vector 14 Occ=0.000000D+00 E= 8.052995D-01
15830
MO Center= -5.9D-17, -2.1D-17, -2.5D-16, r^2= 8.9D-01
15831
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15832
----- ------------ --------------- ----- ------------ ---------------
15833
18 1.024505 1 P dyz 16 0.987470 1 P dxz
15834
15 -0.531208 1 P dxy 19 0.420382 1 P dzz
15835
17 -0.412025 1 P dyy
15837
Vector 15 Occ=0.000000D+00 E= 8.052995D-01
15838
MO Center= -1.2D-16, -2.2D-17, -2.5D-16, r^2= 8.9D-01
15839
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15840
----- ------------ --------------- ----- ------------ ---------------
15841
18 1.390340 1 P dyz 16 -0.667794 1 P dxz
15842
15 0.510019 1 P dxy 17 0.321455 1 P dyy
15843
19 -0.273518 1 P dzz
15845
Vector 16 Occ=0.000000D+00 E= 8.052995D-01
15846
MO Center= -2.1D-16, -2.0D-16, -7.0D-17, r^2= 8.9D-01
15847
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15848
----- ------------ --------------- ----- ------------ ---------------
15849
15 1.537096 1 P dxy 16 0.763021 1 P dxz
15851
Vector 17 Occ=0.000000D+00 E= 8.052995D-01
15852
MO Center= 2.3D-16, -4.7D-16, -7.5D-17, r^2= 8.9D-01
15853
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15854
----- ------------ --------------- ----- ------------ ---------------
15855
16 0.994329 1 P dxz 17 0.742851 1 P dyy
15856
19 -0.626944 1 P dzz 15 -0.307586 1 P dxy
15858
Vector 18 Occ=0.000000D+00 E= 8.052995D-01
15859
MO Center= -6.3D-16, -2.2D-16, 1.5D-16, r^2= 8.9D-01
15860
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15861
----- ------------ --------------- ----- ------------ ---------------
15862
14 0.992062 1 P dxx 19 -0.587251 1 P dzz
15863
17 -0.404811 1 P dyy
15865
Vector 19 Occ=0.000000D+00 E= 3.484665D+00
15866
MO Center= -1.6D-17, -8.2D-18, -2.0D-17, r^2= 7.4D-01
15867
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15868
----- ------------ --------------- ----- ------------ ---------------
15869
3 5.898117 1 P s 14 2.588913 1 P dxx
15870
17 2.588913 1 P dyy 19 2.588913 1 P dzz
15871
2 0.625738 1 P s 1 0.201907 1 P s
15874
DFT Final Beta Molecular Orbital Analysis
15875
-----------------------------------------
15877
Vector 1 Occ=1.000000D+00 E=-7.998664D+01
15878
MO Center= 9.4D-19, -1.6D-18, -1.6D-18, r^2= 4.1D-03
15879
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15880
----- ------------ --------------- ----- ------------ ---------------
15883
Vector 2 Occ=1.000000D+00 E=-7.532771D+00
15884
MO Center= -7.4D-17, -1.0D-16, 4.4D-17, r^2= 8.9D-02
15885
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15886
----- ------------ --------------- ----- ------------ ---------------
15887
2 1.050631 1 P s 1 0.300425 1 P s
15889
Vector 3 Occ=1.000000D+00 E=-5.420710D+00
15890
MO Center= 5.7D-17, 4.7D-17, -2.8D-17, r^2= 8.2D-02
15891
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15892
----- ------------ --------------- ----- ------------ ---------------
15893
7 0.821669 1 P pz 5 0.485802 1 P px
15896
Vector 4 Occ=1.000000D+00 E=-5.420710D+00
15897
MO Center= -3.0D-17, 9.4D-17, 8.2D-18, r^2= 8.2D-02
15898
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15899
----- ------------ --------------- ----- ------------ ---------------
15900
6 0.928953 1 P py 7 -0.360465 1 P pz
15902
Vector 5 Occ=1.000000D+00 E=-5.420710D+00
15903
MO Center= 5.2D-17, 9.0D-18, -8.7D-19, r^2= 8.2D-02
15904
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15905
----- ------------ --------------- ----- ------------ ---------------
15906
5 0.869991 1 P px 7 -0.436661 1 P pz
15909
Vector 6 Occ=1.000000D+00 E=-5.998105D-01
15910
MO Center= -1.2D-15, -1.4D-15, -1.5D-15, r^2= 1.3D+00
15911
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15912
----- ------------ --------------- ----- ------------ ---------------
15913
3 0.541367 1 P s 4 -0.531585 1 P s
15916
Vector 7 Occ=0.000000D+00 E=-2.020974D-02
15917
MO Center= -1.7D-16, 2.5D-15, 3.0D-16, r^2= 3.1D+00
15918
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15919
----- ------------ --------------- ----- ------------ ---------------
15920
12 0.720970 1 P py 9 -0.380884 1 P py
15923
Vector 8 Occ=0.000000D+00 E=-2.020974D-02
15924
MO Center= 1.4D-15, 9.1D-17, -4.7D-16, r^2= 3.1D+00
15925
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15926
----- ------------ --------------- ----- ------------ ---------------
15927
11 0.701990 1 P px 8 -0.370857 1 P px
15928
13 -0.185293 1 P pz 5 0.163190 1 P px
15930
Vector 9 Occ=0.000000D+00 E=-2.020974D-02
15931
MO Center= 8.2D-16, -4.8D-16, 2.3D-15, r^2= 3.1D+00
15932
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15933
----- ------------ --------------- ----- ------------ ---------------
15934
13 0.697975 1 P pz 10 -0.368736 1 P pz
15935
11 0.192260 1 P px 7 0.162256 1 P pz
15937
Vector 10 Occ=0.000000D+00 E= 3.799645D-01
15938
MO Center= -3.1D-14, 8.3D-14, 1.3D-15, r^2= 3.3D+00
15939
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15940
----- ------------ --------------- ----- ------------ ---------------
15941
9 1.220046 1 P py 12 1.000908 1 P py
15942
8 -0.446237 1 P px 11 -0.366087 1 P px
15945
Vector 11 Occ=0.000000D+00 E= 3.799645D-01
15946
MO Center= 1.6D-13, 5.7D-14, 8.5D-15, r^2= 3.3D+00
15947
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15948
----- ------------ --------------- ----- ------------ ---------------
15949
8 1.219019 1 P px 11 1.000065 1 P px
15950
9 0.444699 1 P py 12 0.364825 1 P py
15953
Vector 12 Occ=0.000000D+00 E= 3.799645D-01
15954
MO Center= -3.4D-15, -2.9D-15, 8.4D-14, r^2= 3.3D+00
15955
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15956
----- ------------ --------------- ----- ------------ ---------------
15957
10 1.297421 1 P pz 13 1.064385 1 P pz
15960
Vector 13 Occ=0.000000D+00 E= 3.813003D-01
15961
MO Center= -1.2D-13, -1.4D-13, -9.5D-14, r^2= 2.9D+00
15962
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15963
----- ------------ --------------- ----- ------------ ---------------
15964
4 1.815017 1 P s 3 1.374913 1 P s
15965
14 -0.203054 1 P dxx 17 -0.203054 1 P dyy
15966
19 -0.203054 1 P dzz
15968
Vector 14 Occ=0.000000D+00 E= 9.470785D-01
15969
MO Center= -7.7D-17, 5.7D-16, 2.0D-16, r^2= 8.9D-01
15970
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15971
----- ------------ --------------- ----- ------------ ---------------
15972
18 1.700077 1 P dyz 17 -0.158002 1 P dyy
15974
Vector 15 Occ=0.000000D+00 E= 9.470785D-01
15975
MO Center= -1.9D-16, 2.7D-17, -1.1D-16, r^2= 8.9D-01
15976
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15977
----- ------------ --------------- ----- ------------ ---------------
15978
16 1.627502 1 P dxz 15 -0.587703 1 P dxy
15980
Vector 16 Occ=0.000000D+00 E= 9.470785D-01
15981
MO Center= -5.8D-17, -1.7D-16, -3.5D-17, r^2= 8.9D-01
15982
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15983
----- ------------ --------------- ----- ------------ ---------------
15984
15 1.623898 1 P dxy 16 0.579638 1 P dxz
15985
18 0.150157 1 P dyz
15987
Vector 17 Occ=0.000000D+00 E= 9.470785D-01
15988
MO Center= 3.4D-16, 4.2D-16, 9.8D-17, r^2= 8.9D-01
15989
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15990
----- ------------ --------------- ----- ------------ ---------------
15991
14 0.897917 1 P dxx 17 -0.805316 1 P dyy
15992
18 -0.267447 1 P dyz
15994
Vector 18 Occ=0.000000D+00 E= 9.470785D-01
15995
MO Center= -1.0D-16, 4.7D-16, -7.0D-17, r^2= 8.9D-01
15996
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15997
----- ------------ --------------- ----- ------------ ---------------
15998
19 0.994559 1 P dzz 17 -0.570909 1 P dyy
15999
14 -0.423649 1 P dxx
16001
Vector 19 Occ=0.000000D+00 E= 3.564214D+00
16002
MO Center= 3.3D-18, -7.0D-18, -4.6D-18, r^2= 7.1D-01
16003
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16004
----- ------------ --------------- ----- ------------ ---------------
16005
3 5.925904 1 P s 14 2.585444 1 P dxx
16006
17 2.585444 1 P dyy 19 2.585444 1 P dzz
16007
2 0.626942 1 P s 1 0.203436 1 P s
16010
alpha - beta orbital overlaps
16011
-----------------------------
16014
alpha 1 2 3 4 5 6 7 8 9 10
16015
beta 1 2 3 4 5 6 9 7 8 10
16016
overlap 1.000 1.000 0.876 0.756 0.825 0.999 0.702 0.723 0.770 0.930
16019
alpha 11 12 13 14 15 16 17 18 19
16020
beta 11 12 13 15 14 16 18 17 19
16021
overlap 0.929 0.937 0.999 0.669 0.749 0.975 0.668 0.841 1.000
16023
--------------------------
16024
Expectation value of S2:
16025
--------------------------
16026
<S2> = 3.7523 (Exact = 3.7500)
16029
Task times cpu: 9.2s wall: 9.3s
16032
NWChem Input Module
16033
-------------------
16036
xc_inp: hfexch multiplicative factor not found.
16037
cm06-hf uses PW91LDA as defaults.These defaults cannot be changed
16043
int_init: cando_txs set to always be F
16044
Caching 1-el integrals
16046
General Information
16047
-------------------
16048
SCF calculation type: DFT
16049
Wavefunction type: spin polarized.
16051
No. of electrons : 15
16052
Alpha electrons : 9
16055
Spin multiplicity: 4
16056
Use of symmetry is: off; symmetry adaption is: off
16057
Maximum number of iterations: 30
16058
AO basis - number of functions: 19
16059
number of shells: 8
16060
Convergence on energy requested: 1.00D-06
16061
Convergence on density requested: 1.00D-05
16062
Convergence on gradient requested: 5.00D-04
16066
Hartree-Fock (Exact) Exchange 1.000
16067
M06-HF Correlation Potential 1.000 non-local
16071
Grid used for XC integration: medium
16072
Radial quadrature: Mura-Knowles
16073
Angular quadrature: Lebedev.
16074
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
16075
--- ---------- --------- --------- ---------
16077
Grid pruning is: on
16078
Number of quadrature shells: 88
16079
Spatial weights used: Erf1
16081
Convergence Information
16082
-----------------------
16083
Convergence aids based upon iterative change in
16084
total energy or number of iterations.
16085
Levelshifting, if invoked, occurs when the
16086
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
16087
DIIS, if invoked, will attempt to extrapolate
16088
using up to (NFOCK): 10 stored Fock matrices.
16090
Damping( 0%) Levelshifting(0.5) DIIS
16091
--------------- ------------------- ---------------
16092
dE on: start ASAP start
16093
dE off: 2 iters 30 iters 30 iters
16096
Screening Tolerance Information
16097
-------------------------------
16098
Density screening/tol_rho: 1.00D-10
16099
AO Gaussian exp screening on grid/accAOfunc: 14
16100
CD Gaussian exp screening on grid/accCDfunc: 20
16101
XC Gaussian exp screening on grid/accXCfunc: 20
16102
Schwarz screening/accCoul: 1.00D-08
16105
Superposition of Atomic Density Guess
16106
-------------------------------------
16108
Sum of atomic energies: -340.59105084
16110
Non-variational initial energy
16111
------------------------------
16113
Total energy = -340.302856
16114
1-e energy = -471.084403
16115
2-e energy = 130.781547
16119
Time after variat. SCF: 230.2
16120
Time prior to 1st pass: 230.2
16122
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
16123
Record size in doubles = 12289 No. of grid_pts per rec = 3070
16124
Max. records in memory = 20 Max. recs in file = 56134
16127
Memory utilization after 1st SCF pass:
16128
Heap Space remaining (MW): 12.86 12860840
16129
Stack Space remaining (MW): 13.11 13106944
16131
convergence iter energy DeltaE RMS-Dens Diis-err time
16132
---------------- ----- ----------------- --------- --------- --------- ------
16133
d= 0,ls=0.0,diis 1 -341.3054658611 -3.41D+02 1.92D-02 3.36D-02 231.8
16136
d= 0,ls=0.0,diis 2 -341.3296199543 -2.42D-02 4.36D-03 1.73D-03 233.3
16138
d= 0,ls=0.0,diis 3 -341.3320521431 -2.43D-03 1.61D-03 2.20D-04 234.8
16140
d= 0,ls=0.0,diis 4 -341.3327929692 -7.41D-04 1.95D-03 5.52D-05 236.4
16142
d= 0,ls=0.0,diis 5 -341.3332568977 -4.64D-04 2.20D-04 2.81D-06 237.9
16144
d= 0,ls=0.0,diis 6 -341.3332590221 -2.12D-06 3.75D-05 4.46D-08 239.4
16146
d= 0,ls=0.0,diis 7 -341.3332592008 -1.79D-07 3.76D-06 7.36D-10 240.9
16150
Total DFT energy = -341.333259200791
16151
One electron energy = -471.738504937084
16152
Coulomb energy = 153.705451586412
16153
Exchange-Corr. energy = -23.300205850120
16154
Nuclear repulsion energy = 0.000000000000
16156
Numeric. integr. density = 14.999999991895
16158
Total iterative time = 10.7s
16162
DFT Final Alpha Molecular Orbital Analysis
16163
------------------------------------------
16165
Vector 1 Occ=1.000000D+00 E=-8.003991D+01
16166
MO Center= 2.3D-18, 7.8D-18, 3.6D-18, r^2= 4.1D-03
16167
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16168
----- ------------ --------------- ----- ------------ ---------------
16171
Vector 2 Occ=1.000000D+00 E=-7.557018D+00
16172
MO Center= 3.6D-17, 1.1D-16, -6.3D-17, r^2= 8.9D-02
16173
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16174
----- ------------ --------------- ----- ------------ ---------------
16175
2 1.049330 1 P s 1 0.300424 1 P s
16177
Vector 3 Occ=1.000000D+00 E=-5.473801D+00
16178
MO Center= 1.8D-18, -9.6D-17, 2.8D-17, r^2= 8.2D-02
16179
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16180
----- ------------ --------------- ----- ------------ ---------------
16181
6 0.771193 1 P py 7 -0.521902 1 P pz
16184
Vector 4 Occ=1.000000D+00 E=-5.473801D+00
16185
MO Center= 9.9D-18, -2.5D-18, -7.0D-18, r^2= 8.2D-02
16186
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16187
----- ------------ --------------- ----- ------------ ---------------
16188
7 -0.717255 1 P pz 5 0.673115 1 P px
16191
Vector 5 Occ=1.000000D+00 E=-5.473801D+00
16192
MO Center= -2.9D-18, -5.3D-17, -2.1D-18, r^2= 8.2D-02
16193
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16194
----- ------------ --------------- ----- ------------ ---------------
16195
5 0.643456 1 P px 6 0.610574 1 P py
16198
Vector 6 Occ=1.000000D+00 E=-8.524603D-01
16199
MO Center= 1.2D-16, 3.9D-16, 6.6D-16, r^2= 1.2D+00
16200
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16201
----- ------------ --------------- ----- ------------ ---------------
16202
3 0.651412 1 P s 4 -0.439586 1 P s
16205
Vector 7 Occ=1.000000D+00 E=-4.080326D-01
16206
MO Center= -2.5D-16, -7.5D-17, -2.7D-16, r^2= 1.7D+00
16207
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16208
----- ------------ --------------- ----- ------------ ---------------
16209
10 0.542041 1 P pz 8 0.512629 1 P px
16210
9 0.331931 1 P py 13 -0.204872 1 P pz
16211
11 -0.193755 1 P px 7 -0.183680 1 P pz
16214
Vector 8 Occ=1.000000D+00 E=-4.080326D-01
16215
MO Center= -9.7D-17, 1.3D-16, 1.3D-16, r^2= 1.7D+00
16216
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16217
----- ------------ --------------- ----- ------------ ---------------
16218
9 -0.586432 1 P py 8 0.546020 1 P px
16219
12 0.221650 1 P py 11 -0.206376 1 P px
16220
6 0.198723 1 P py 5 -0.185028 1 P px
16221
10 -0.157277 1 P pz
16223
Vector 9 Occ=1.000000D+00 E=-4.080326D-01
16224
MO Center= 2.6D-16, 2.6D-16, -7.3D-17, r^2= 1.7D+00
16225
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16226
----- ------------ --------------- ----- ------------ ---------------
16227
10 0.590111 1 P pz 9 -0.461189 1 P py
16228
8 -0.325345 1 P px 13 -0.223041 1 P pz
16229
7 -0.199970 1 P pz 12 0.174313 1 P py
16232
Vector 10 Occ=0.000000D+00 E= 3.777547D-01
16233
MO Center= 4.0D-15, -1.2D-15, -1.7D-16, r^2= 4.6D+00
16234
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16235
----- ------------ --------------- ----- ------------ ---------------
16236
11 1.205306 1 P px 8 1.039573 1 P px
16237
12 -0.344511 1 P py 9 -0.297140 1 P py
16240
Vector 11 Occ=0.000000D+00 E= 3.777547D-01
16241
MO Center= 4.1D-16, 1.1D-15, 6.5D-17, r^2= 4.6D+00
16242
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16243
----- ------------ --------------- ----- ------------ ---------------
16244
12 1.192294 1 P py 9 1.028351 1 P py
16245
11 0.345222 1 P px 8 0.297753 1 P px
16246
6 -0.244638 1 P py 13 0.177786 1 P pz
16249
Vector 12 Occ=0.000000D+00 E= 3.777547D-01
16250
MO Center= -4.6D-16, -2.8D-16, 4.8D-15, r^2= 4.6D+00
16251
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16252
----- ------------ --------------- ----- ------------ ---------------
16253
13 1.240904 1 P pz 10 1.070276 1 P pz
16254
7 -0.254612 1 P pz 12 -0.179160 1 P py
16257
Vector 13 Occ=0.000000D+00 E= 3.913307D-01
16258
MO Center= -4.2D-15, 7.9D-16, -4.9D-15, r^2= 3.0D+00
16259
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16260
----- ------------ --------------- ----- ------------ ---------------
16261
4 1.839811 1 P s 3 1.509400 1 P s
16263
Vector 14 Occ=0.000000D+00 E= 8.105161D-01
16264
MO Center= -6.7D-17, -2.3D-16, -4.0D-17, r^2= 8.9D-01
16265
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16266
----- ------------ --------------- ----- ------------ ---------------
16267
18 1.627060 1 P dyz 16 0.551123 1 P dxz
16268
15 0.219886 1 P dxy
16270
Vector 15 Occ=0.000000D+00 E= 8.105161D-01
16271
MO Center= -9.5D-17, 2.5D-16, 1.1D-16, r^2= 8.9D-01
16272
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16273
----- ------------ --------------- ----- ------------ ---------------
16274
15 1.039940 1 P dxy 17 -0.754739 1 P dyy
16275
19 0.584644 1 P dzz 18 -0.175536 1 P dyz
16276
14 0.170095 1 P dxx
16278
Vector 16 Occ=0.000000D+00 E= 8.105161D-01
16279
MO Center= 4.5D-16, -8.7D-17, 1.9D-16, r^2= 8.9D-01
16280
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16281
----- ------------ --------------- ----- ------------ ---------------
16282
16 1.607007 1 P dxz 18 -0.492077 1 P dyz
16283
15 -0.394423 1 P dxy
16285
Vector 17 Occ=0.000000D+00 E= 8.105161D-01
16286
MO Center= -1.1D-16, -2.2D-16, -1.7D-16, r^2= 8.9D-01
16287
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16288
----- ------------ --------------- ----- ------------ ---------------
16289
15 1.309094 1 P dxy 17 0.584635 1 P dyy
16290
19 -0.430143 1 P dzz 16 0.324377 1 P dxz
16291
18 -0.282266 1 P dyz 14 -0.154492 1 P dxx
16293
Vector 18 Occ=0.000000D+00 E= 8.105161D-01
16294
MO Center= -1.9D-16, -1.9D-17, -7.0D-17, r^2= 8.9D-01
16295
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16296
----- ------------ --------------- ----- ------------ ---------------
16297
14 0.973166 1 P dxx 19 -0.684266 1 P dzz
16298
17 -0.288900 1 P dyy
16300
Vector 19 Occ=0.000000D+00 E= 3.493176D+00
16301
MO Center= -4.6D-18, 1.3D-18, -1.2D-19, r^2= 7.5D-01
16302
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16303
----- ------------ --------------- ----- ------------ ---------------
16304
3 5.882027 1 P s 14 2.590161 1 P dxx
16305
17 2.590161 1 P dyy 19 2.590161 1 P dzz
16306
2 0.624257 1 P s 1 0.201196 1 P s
16309
DFT Final Beta Molecular Orbital Analysis
16310
-----------------------------------------
16312
Vector 1 Occ=1.000000D+00 E=-8.001645D+01
16313
MO Center= 1.6D-18, -1.6D-18, -1.4D-18, r^2= 4.1D-03
16314
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16315
----- ------------ --------------- ----- ------------ ---------------
16318
Vector 2 Occ=1.000000D+00 E=-7.540800D+00
16319
MO Center= -3.1D-17, -5.8D-17, 9.8D-17, r^2= 8.8D-02
16320
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16321
----- ------------ --------------- ----- ------------ ---------------
16322
2 1.050803 1 P s 1 0.300756 1 P s
16324
Vector 3 Occ=1.000000D+00 E=-5.435461D+00
16325
MO Center= 1.2D-16, 6.9D-17, 1.1D-16, r^2= 8.2D-02
16326
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16327
----- ------------ --------------- ----- ------------ ---------------
16328
5 0.892415 1 P px 6 0.323082 1 P py
16331
Vector 4 Occ=1.000000D+00 E=-5.435461D+00
16332
MO Center= 3.4D-17, 3.0D-17, -9.1D-17, r^2= 8.2D-02
16333
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16334
----- ------------ --------------- ----- ------------ ---------------
16335
7 0.947884 1 P pz 5 -0.308578 1 P px
16337
Vector 5 Occ=1.000000D+00 E=-5.435461D+00
16338
MO Center= -1.2D-17, 4.8D-17, 9.8D-18, r^2= 8.2D-02
16339
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16340
----- ------------ --------------- ----- ------------ ---------------
16341
6 0.943039 1 P py 5 -0.324728 1 P px
16343
Vector 6 Occ=1.000000D+00 E=-6.002358D-01
16344
MO Center= -8.8D-16, -9.5D-16, -1.3D-15, r^2= 1.4D+00
16345
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16346
----- ------------ --------------- ----- ------------ ---------------
16347
4 0.594987 1 P s 3 -0.477413 1 P s
16350
Vector 7 Occ=0.000000D+00 E=-3.518790D-02
16351
MO Center= -6.8D-16, 2.9D-16, 6.5D-16, r^2= 3.2D+00
16352
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16353
----- ------------ --------------- ----- ------------ ---------------
16354
13 -0.519984 1 P pz 11 0.487418 1 P px
16355
10 0.246422 1 P pz 12 -0.240685 1 P py
16358
Vector 8 Occ=0.000000D+00 E=-3.518790D-02
16359
MO Center= 1.2D-15, 1.9D-15, 2.0D-16, r^2= 3.2D+00
16360
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16361
----- ------------ --------------- ----- ------------ ---------------
16362
12 0.635142 1 P py 11 0.395686 1 P px
16363
9 -0.300996 1 P py 8 -0.187517 1 P px
16365
Vector 9 Occ=0.000000D+00 E=-3.518790D-02
16366
MO Center= 8.7D-16, -7.3D-16, 1.1D-15, r^2= 3.2D+00
16367
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16368
----- ------------ --------------- ----- ------------ ---------------
16369
13 0.538135 1 P pz 11 0.414421 1 P px
16370
12 -0.323348 1 P py 10 -0.255024 1 P pz
16371
8 -0.196396 1 P px 9 0.153236 1 P py
16373
Vector 10 Occ=0.000000D+00 E= 3.625143D-01
16374
MO Center= 1.1D-15, 1.6D-17, 2.8D-17, r^2= 3.2D+00
16375
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16376
----- ------------ --------------- ----- ------------ ---------------
16377
8 1.305011 1 P px 11 1.047686 1 P px
16380
Vector 11 Occ=0.000000D+00 E= 3.625143D-01
16381
MO Center= 1.4D-16, 5.5D-16, -1.4D-16, r^2= 3.2D+00
16382
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16383
----- ------------ --------------- ----- ------------ ---------------
16384
9 1.307408 1 P py 12 1.049610 1 P py
16387
Vector 12 Occ=0.000000D+00 E= 3.625143D-01
16388
MO Center= 5.1D-17, 5.2D-17, 2.7D-15, r^2= 3.2D+00
16389
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16390
----- ------------ --------------- ----- ------------ ---------------
16391
10 1.305024 1 P pz 13 1.047697 1 P pz
16394
Vector 13 Occ=0.000000D+00 E= 4.105703D-01
16395
MO Center= -1.6D-15, -9.2D-16, -3.5D-15, r^2= 2.9D+00
16396
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16397
----- ------------ --------------- ----- ------------ ---------------
16398
4 1.794304 1 P s 3 1.284216 1 P s
16399
14 -0.250649 1 P dxx 17 -0.250649 1 P dyy
16400
19 -0.250649 1 P dzz
16402
Vector 14 Occ=0.000000D+00 E= 1.006380D+00
16403
MO Center= -5.6D-16, -1.7D-16, 1.9D-16, r^2= 8.9D-01
16404
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16405
----- ------------ --------------- ----- ------------ ---------------
16406
16 1.386052 1 P dxz 15 -0.866960 1 P dxy
16407
18 0.569249 1 P dyz
16409
Vector 15 Occ=0.000000D+00 E= 1.006380D+00
16410
MO Center= -2.9D-16, -1.5D-16, -9.6D-17, r^2= 8.9D-01
16411
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16412
----- ------------ --------------- ----- ------------ ---------------
16413
15 1.494429 1 P dxy 16 0.843423 1 P dxz
16414
18 0.227987 1 P dyz
16416
Vector 16 Occ=0.000000D+00 E= 1.006380D+00
16417
MO Center= -1.0D-16, 3.0D-16, 1.5D-17, r^2= 8.9D-01
16418
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16419
----- ------------ --------------- ----- ------------ ---------------
16420
18 1.614733 1 P dyz 16 -0.605622 1 P dxz
16422
Vector 17 Occ=0.000000D+00 E= 1.006380D+00
16423
MO Center= 4.1D-16, 8.6D-17, -2.2D-18, r^2= 8.9D-01
16424
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16425
----- ------------ --------------- ----- ------------ ---------------
16426
17 -0.876546 1 P dyy 14 0.854931 1 P dxx
16428
Vector 18 Occ=0.000000D+00 E= 1.006380D+00
16429
MO Center= 9.9D-17, 3.7D-16, 1.9D-18, r^2= 8.9D-01
16430
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16431
----- ------------ --------------- ----- ------------ ---------------
16432
19 0.996154 1 P dzz 14 -0.515830 1 P dxx
16433
17 -0.480324 1 P dyy
16435
Vector 19 Occ=0.000000D+00 E= 3.639525D+00
16436
MO Center= -1.4D-17, -2.1D-17, -8.5D-18, r^2= 6.9D-01
16437
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16438
----- ------------ --------------- ----- ------------ ---------------
16439
3 5.951671 1 P s 14 2.581265 1 P dxx
16440
17 2.581265 1 P dyy 19 2.581265 1 P dzz
16441
2 0.628722 1 P s 1 0.205180 1 P s
16444
alpha - beta orbital overlaps
16445
-----------------------------
16448
alpha 1 2 3 4 5 6 7 8 9 10
16449
beta 1 2 5 4 3 6 8 7 8 10
16450
overlap 1.000 1.000 0.872 0.880 0.916 0.996 0.688 0.739 0.569 0.888
16453
alpha 11 12 13 14 15 16 17 18 19
16454
beta 11 12 13 16 17 14 15 17 19
16455
overlap 0.882 0.918 0.995 0.771 0.548 0.761 0.707 0.714 0.999
16457
--------------------------
16458
Expectation value of S2:
16459
--------------------------
16460
<S2> = 3.7573 (Exact = 3.7500)
16463
Task times cpu: 10.8s wall: 10.8s
16466
NWChem Input Module
16467
-------------------
16470
xc_inp: hfexch multiplicative factor not found.
16471
cm08-hx uses PW91LDA as defaults.These defaults cannot be changed
16477
int_init: cando_txs set to always be F
16478
Caching 1-el integrals
16480
General Information
16481
-------------------
16482
SCF calculation type: DFT
16483
Wavefunction type: spin polarized.
16485
No. of electrons : 15
16486
Alpha electrons : 9
16489
Spin multiplicity: 4
16490
Use of symmetry is: off; symmetry adaption is: off
16491
Maximum number of iterations: 30
16492
AO basis - number of functions: 19
16493
number of shells: 8
16494
Convergence on energy requested: 1.00D-06
16495
Convergence on density requested: 1.00D-05
16496
Convergence on gradient requested: 5.00D-04
16500
Hartree-Fock (Exact) Exchange 1.000
16501
M08-HX Correlation Potential 1.000 non-local
16505
Grid used for XC integration: medium
16506
Radial quadrature: Mura-Knowles
16507
Angular quadrature: Lebedev.
16508
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
16509
--- ---------- --------- --------- ---------
16511
Grid pruning is: on
16512
Number of quadrature shells: 88
16513
Spatial weights used: Erf1
16515
Convergence Information
16516
-----------------------
16517
Convergence aids based upon iterative change in
16518
total energy or number of iterations.
16519
Levelshifting, if invoked, occurs when the
16520
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
16521
DIIS, if invoked, will attempt to extrapolate
16522
using up to (NFOCK): 10 stored Fock matrices.
16524
Damping( 0%) Levelshifting(0.5) DIIS
16525
--------------- ------------------- ---------------
16526
dE on: start ASAP start
16527
dE off: 2 iters 30 iters 30 iters
16530
Screening Tolerance Information
16531
-------------------------------
16532
Density screening/tol_rho: 1.00D-10
16533
AO Gaussian exp screening on grid/accAOfunc: 14
16534
CD Gaussian exp screening on grid/accCDfunc: 20
16535
XC Gaussian exp screening on grid/accXCfunc: 20
16536
Schwarz screening/accCoul: 1.00D-08
16539
Superposition of Atomic Density Guess
16540
-------------------------------------
16542
Sum of atomic energies: -340.59105084
16544
Non-variational initial energy
16545
------------------------------
16547
Total energy = -340.302856
16548
1-e energy = -471.084403
16549
2-e energy = 130.781547
16553
Time after variat. SCF: 241.0
16554
Time prior to 1st pass: 241.0
16556
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
16557
Record size in doubles = 12289 No. of grid_pts per rec = 3070
16558
Max. records in memory = 20 Max. recs in file = 56134
16561
Memory utilization after 1st SCF pass:
16562
Heap Space remaining (MW): 12.86 12860840
16563
Stack Space remaining (MW): 13.11 13106944
16565
convergence iter energy DeltaE RMS-Dens Diis-err time
16566
---------------- ----- ----------------- --------- --------- --------- ------
16567
d= 0,ls=0.0,diis 1 -340.9661586642 -3.41D+02 1.79D-02 4.07D-02 242.4
16570
d= 0,ls=0.0,diis 2 -340.9885826502 -2.24D-02 4.37D-03 1.78D-03 243.7
16572
d= 0,ls=0.0,diis 3 -340.9901036816 -1.52D-03 1.09D-03 1.01D-04 245.1
16574
d= 0,ls=0.0,diis 4 -340.9902719303 -1.68D-04 6.54D-04 1.35D-05 246.4
16576
d= 0,ls=0.0,diis 5 -340.9903042346 -3.23D-05 4.04D-05 1.21D-07 247.7
16578
d= 0,ls=0.0,diis 6 -340.9903043103 -7.57D-08 2.56D-06 7.49D-10 249.0
16582
Total DFT energy = -340.990304310287
16583
One electron energy = -471.729956657151
16584
Coulomb energy = 153.701056482189
16585
Exchange-Corr. energy = -22.961404135325
16586
Nuclear repulsion energy = 0.000000000000
16588
Numeric. integr. density = 14.999999990847
16590
Total iterative time = 8.0s
16594
DFT Final Alpha Molecular Orbital Analysis
16595
------------------------------------------
16597
Vector 1 Occ=1.000000D+00 E=-7.998506D+01
16598
MO Center= -1.9D-18, -1.7D-18, 1.7D-18, r^2= 4.1D-03
16599
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16600
----- ------------ --------------- ----- ------------ ---------------
16603
Vector 2 Occ=1.000000D+00 E=-7.585452D+00
16604
MO Center= 1.3D-16, 8.1D-17, 1.6D-16, r^2= 8.8D-02
16605
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16606
----- ------------ --------------- ----- ------------ ---------------
16607
2 1.054455 1 P s 1 0.301848 1 P s
16609
Vector 3 Occ=1.000000D+00 E=-5.441830D+00
16610
MO Center= -3.9D-17, -2.0D-16, -2.3D-17, r^2= 8.2D-02
16611
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16612
----- ------------ --------------- ----- ------------ ---------------
16613
6 0.926340 1 P py 5 0.320142 1 P px
16616
Vector 4 Occ=1.000000D+00 E=-5.441830D+00
16617
MO Center= -2.2D-17, -2.4D-17, -7.3D-17, r^2= 8.2D-02
16618
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16619
----- ------------ --------------- ----- ------------ ---------------
16620
7 0.967558 1 P pz 5 -0.213454 1 P px
16622
Vector 5 Occ=1.000000D+00 E=-5.441830D+00
16623
MO Center= -1.2D-16, 5.5D-17, -3.0D-18, r^2= 8.2D-02
16624
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16625
----- ------------ --------------- ----- ------------ ---------------
16626
5 0.922234 1 P px 6 -0.351602 1 P py
16629
Vector 6 Occ=1.000000D+00 E=-8.559587D-01
16630
MO Center= 5.6D-15, 6.2D-15, 5.6D-15, r^2= 1.2D+00
16631
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16632
----- ------------ --------------- ----- ------------ ---------------
16633
3 0.519624 1 P s 4 -0.458815 1 P s
16636
Vector 7 Occ=1.000000D+00 E=-4.108156D-01
16637
MO Center= -4.4D-15, -7.3D-16, -5.9D-15, r^2= 1.7D+00
16638
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16639
----- ------------ --------------- ----- ------------ ---------------
16640
10 0.605988 1 P pz 8 0.488784 1 P px
16641
13 -0.246713 1 P pz 7 -0.205293 1 P pz
16642
11 -0.198996 1 P px 9 0.189562 1 P py
16645
Vector 8 Occ=1.000000D+00 E=-4.108156D-01
16646
MO Center= -2.9D-16, 5.8D-16, 3.1D-15, r^2= 1.7D+00
16647
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16648
----- ------------ --------------- ----- ------------ ---------------
16649
8 0.529717 1 P px 10 -0.521079 1 P pz
16650
9 0.299904 1 P py 11 -0.215661 1 P px
16651
13 0.212144 1 P pz 5 -0.179454 1 P px
16654
Vector 9 Occ=1.000000D+00 E=-4.108156D-01
16655
MO Center= 3.1D-15, -1.8D-15, 1.2D-15, r^2= 1.7D+00
16656
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16657
----- ------------ --------------- ----- ------------ ---------------
16658
9 0.718463 1 P py 8 -0.350079 1 P px
16659
12 -0.292505 1 P py 6 -0.243396 1 P py
16661
Vector 10 Occ=0.000000D+00 E= 3.425037D-01
16662
MO Center= 3.2D-14, 9.2D-15, 2.0D-15, r^2= 4.6D+00
16663
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16664
----- ------------ --------------- ----- ------------ ---------------
16665
11 1.202194 1 P px 8 1.051538 1 P px
16666
12 0.335818 1 P py 9 0.293734 1 P py
16669
Vector 11 Occ=0.000000D+00 E= 3.425037D-01
16670
MO Center= 3.8D-16, 9.8D-16, 1.9D-16, r^2= 4.6D+00
16671
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16672
----- ------------ --------------- ----- ------------ ---------------
16673
12 0.990036 1 P py 9 0.865967 1 P py
16674
13 -0.722486 1 P pz 10 -0.631946 1 P pz
16675
11 -0.242932 1 P px 8 -0.212489 1 P px
16676
6 -0.205576 1 P py 7 0.150020 1 P pz
16678
Vector 12 Occ=0.000000D+00 E= 3.425037D-01
16679
MO Center= -5.3D-15, 1.7D-14, 2.5D-14, r^2= 4.6D+00
16680
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16681
----- ------------ --------------- ----- ------------ ---------------
16682
13 1.017869 1 P pz 10 0.890312 1 P pz
16683
12 0.684272 1 P py 9 0.598521 1 P py
16684
11 -0.238512 1 P px 7 -0.211355 1 P pz
16687
Vector 13 Occ=0.000000D+00 E= 4.184241D-01
16688
MO Center= -2.4D-14, -2.4D-14, -2.5D-14, r^2= 3.0D+00
16689
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16690
----- ------------ --------------- ----- ------------ ---------------
16691
4 1.835053 1 P s 3 1.404192 1 P s
16692
14 -0.179697 1 P dxx 17 -0.179697 1 P dyy
16693
19 -0.179697 1 P dzz
16695
Vector 14 Occ=0.000000D+00 E= 8.260887D-01
16696
MO Center= -1.9D-15, -1.3D-15, 5.2D-16, r^2= 8.9D-01
16697
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16698
----- ------------ --------------- ----- ------------ ---------------
16699
15 1.585864 1 P dxy 16 -0.615000 1 P dxz
16700
18 -0.292251 1 P dyz
16702
Vector 15 Occ=0.000000D+00 E= 8.260887D-01
16703
MO Center= -2.2D-16, -2.2D-15, -2.0D-15, r^2= 8.9D-01
16704
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16705
----- ------------ --------------- ----- ------------ ---------------
16706
18 1.706171 1 P dyz 15 0.286064 1 P dxy
16708
Vector 16 Occ=0.000000D+00 E= 8.260887D-01
16709
MO Center= -2.4D-15, -9.3D-16, -2.7D-15, r^2= 8.9D-01
16710
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16711
----- ------------ --------------- ----- ------------ ---------------
16712
16 1.556063 1 P dxz 15 0.624924 1 P dxy
16713
17 -0.222286 1 P dyy 14 0.209821 1 P dxx
16715
Vector 17 Occ=0.000000D+00 E= 8.260887D-01
16716
MO Center= -9.6D-17, -8.8D-16, -2.8D-15, r^2= 8.9D-01
16717
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16718
----- ------------ --------------- ----- ------------ ---------------
16719
19 0.981650 1 P dzz 17 -0.634765 1 P dyy
16720
14 -0.346885 1 P dxx
16722
Vector 18 Occ=0.000000D+00 E= 8.260887D-01
16723
MO Center= -2.0D-15, -1.5D-15, 2.7D-16, r^2= 8.9D-01
16724
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16725
----- ------------ --------------- ----- ------------ ---------------
16726
14 0.913811 1 P dxx 17 -0.735770 1 P dyy
16727
16 -0.420092 1 P dxz 19 -0.178041 1 P dzz
16729
Vector 19 Occ=0.000000D+00 E= 3.586079D+00
16730
MO Center= -2.4D-17, -2.2D-17, -2.4D-17, r^2= 7.2D-01
16731
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16732
----- ------------ --------------- ----- ------------ ---------------
16733
3 5.920370 1 P s 14 2.586478 1 P dxx
16734
17 2.586478 1 P dyy 19 2.586478 1 P dzz
16735
2 0.625883 1 P s 1 0.202312 1 P s
16738
DFT Final Beta Molecular Orbital Analysis
16739
-----------------------------------------
16741
Vector 1 Occ=1.000000D+00 E=-7.996240D+01
16742
MO Center= 4.3D-20, -1.6D-18, -2.4D-18, r^2= 4.1D-03
16743
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16744
----- ------------ --------------- ----- ------------ ---------------
16747
Vector 2 Occ=1.000000D+00 E=-7.563794D+00
16748
MO Center= 2.7D-17, 1.1D-18, 1.4D-16, r^2= 8.8D-02
16749
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16750
----- ------------ --------------- ----- ------------ ---------------
16751
2 1.054448 1 P s 1 0.301619 1 P s
16753
Vector 3 Occ=1.000000D+00 E=-5.402221D+00
16754
MO Center= -4.3D-18, 4.9D-17, -4.0D-17, r^2= 8.2D-02
16755
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16756
----- ------------ --------------- ----- ------------ ---------------
16757
5 0.866827 1 P px 7 0.495081 1 P pz
16759
Vector 4 Occ=1.000000D+00 E=-5.402221D+00
16760
MO Center= 6.5D-17, -3.6D-17, -1.1D-16, r^2= 8.2D-02
16761
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16762
----- ------------ --------------- ----- ------------ ---------------
16763
7 0.852951 1 P pz 5 -0.492447 1 P px
16766
Vector 5 Occ=1.000000D+00 E=-5.402221D+00
16767
MO Center= 2.7D-17, 3.0D-17, 2.4D-17, r^2= 8.2D-02
16768
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16769
----- ------------ --------------- ----- ------------ ---------------
16770
6 0.984509 1 P py 7 -0.156960 1 P pz
16772
Vector 6 Occ=1.000000D+00 E=-6.004234D-01
16773
MO Center= -1.1D-14, -1.1D-14, -1.1D-14, r^2= 1.2D+00
16774
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16775
----- ------------ --------------- ----- ------------ ---------------
16776
3 0.527594 1 P s 4 -0.503052 1 P s
16779
Vector 7 Occ=0.000000D+00 E=-1.011671D-02
16780
MO Center= 9.1D-15, -1.9D-15, -1.4D-15, r^2= 3.0D+00
16781
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16782
----- ------------ --------------- ----- ------------ ---------------
16783
11 0.707559 1 P px 8 -0.379220 1 P px
16786
Vector 8 Occ=0.000000D+00 E=-1.011671D-02
16787
MO Center= 2.7D-15, 1.6D-14, -1.1D-15, r^2= 3.0D+00
16788
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16789
----- ------------ --------------- ----- ------------ ---------------
16790
12 0.713676 1 P py 9 -0.382498 1 P py
16793
Vector 9 Occ=0.000000D+00 E=-1.011671D-02
16794
MO Center= 2.1D-15, 4.2D-16, 1.7D-14, r^2= 3.0D+00
16795
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16796
----- ------------ --------------- ----- ------------ ---------------
16797
13 0.718420 1 P pz 10 -0.385041 1 P pz
16800
Vector 10 Occ=0.000000D+00 E= 3.692233D-01
16801
MO Center= 5.5D-15, -2.0D-15, 1.5D-16, r^2= 3.3D+00
16802
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16803
----- ------------ --------------- ----- ------------ ---------------
16804
8 1.235272 1 P px 11 1.016357 1 P px
16805
9 -0.398989 1 P py 12 -0.328280 1 P py
16808
Vector 11 Occ=0.000000D+00 E= 3.692233D-01
16809
MO Center= -1.6D-17, -3.6D-16, 8.6D-15, r^2= 3.3D+00
16810
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16811
----- ------------ --------------- ----- ------------ ---------------
16812
10 1.297648 1 P pz 13 1.067678 1 P pz
16815
Vector 12 Occ=0.000000D+00 E= 3.692233D-01
16816
MO Center= 3.4D-15, 1.1D-14, 4.8D-16, r^2= 3.3D+00
16817
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16818
----- ------------ --------------- ----- ------------ ---------------
16819
9 1.234898 1 P py 12 1.016049 1 P py
16820
8 0.398693 1 P px 11 0.328037 1 P px
16823
Vector 13 Occ=0.000000D+00 E= 4.335521D-01
16824
MO Center= -1.2D-14, -1.2D-14, -1.2D-14, r^2= 3.0D+00
16825
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16826
----- ------------ --------------- ----- ------------ ---------------
16827
4 1.823263 1 P s 3 1.383300 1 P s
16828
14 -0.195362 1 P dxx 17 -0.195362 1 P dyy
16829
19 -0.195362 1 P dzz
16831
Vector 14 Occ=0.000000D+00 E= 9.515125D-01
16832
MO Center= -1.1D-16, 4.4D-17, 3.9D-17, r^2= 8.9D-01
16833
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16834
----- ------------ --------------- ----- ------------ ---------------
16835
16 1.471925 1 P dxz 15 0.883163 1 P dxy
16836
18 0.208361 1 P dyz
16838
Vector 15 Occ=0.000000D+00 E= 9.515125D-01
16839
MO Center= -2.6D-17, 4.2D-16, -7.4D-17, r^2= 8.9D-01
16840
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16841
----- ------------ --------------- ----- ------------ ---------------
16842
18 1.714811 1 P dyz 15 -0.174413 1 P dxy
16844
Vector 16 Occ=0.000000D+00 E= 9.515125D-01
16845
MO Center= 4.7D-16, 1.3D-17, -1.5D-16, r^2= 8.9D-01
16846
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16847
----- ------------ --------------- ----- ------------ ---------------
16848
15 1.333073 1 P dxy 16 -0.844951 1 P dxz
16849
17 -0.405780 1 P dyy 14 0.262616 1 P dxx
16851
Vector 17 Occ=0.000000D+00 E= 9.515125D-01
16852
MO Center= 4.7D-16, 3.9D-16, 8.8D-17, r^2= 8.9D-01
16853
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16854
----- ------------ --------------- ----- ------------ ---------------
16855
17 0.894925 1 P dyy 15 0.641769 1 P dxy
16856
14 -0.582938 1 P dxx 16 -0.311177 1 P dxz
16857
19 -0.311986 1 P dzz
16859
Vector 18 Occ=0.000000D+00 E= 9.515125D-01
16860
MO Center= 2.2D-16, -5.6D-17, -3.3D-16, r^2= 8.9D-01
16861
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16862
----- ------------ --------------- ----- ------------ ---------------
16863
19 0.938814 1 P dzz 14 -0.766448 1 P dxx
16864
17 -0.172366 1 P dyy
16866
Vector 19 Occ=0.000000D+00 E= 3.611971D+00
16867
MO Center= -6.1D-17, -7.1D-17, -7.0D-17, r^2= 7.2D-01
16868
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16869
----- ------------ --------------- ----- ------------ ---------------
16870
3 5.924709 1 P s 14 2.585762 1 P dxx
16871
17 2.585762 1 P dyy 19 2.585762 1 P dzz
16872
2 0.625027 1 P s 1 0.202459 1 P s
16875
alpha - beta orbital overlaps
16876
-----------------------------
16879
alpha 1 2 3 4 5 6 7 8 9 10
16880
beta 1 2 5 4 3 6 9 7 8 10
16881
overlap 1.000 1.000 0.902 0.911 0.869 1.000 0.792 0.625 0.755 0.785
16884
alpha 11 12 13 14 15 16 17 18 19
16885
beta 12 11 13 16 15 14 18 17 19
16886
overlap 0.639 0.757 1.000 0.845 0.962 0.959 0.863 0.730 1.000
16888
--------------------------
16889
Expectation value of S2:
16890
--------------------------
16891
<S2> = 3.7506 (Exact = 3.7500)
16894
Task times cpu: 8.1s wall: 8.1s
16897
NWChem Input Module
16898
-------------------
16901
xc_inp: hfexch multiplicative factor not found.
16902
cm08-so uses PW91LDA as defaults.These defaults cannot be changed
16908
int_init: cando_txs set to always be F
16909
Caching 1-el integrals
16911
General Information
16912
-------------------
16913
SCF calculation type: DFT
16914
Wavefunction type: spin polarized.
16916
No. of electrons : 15
16917
Alpha electrons : 9
16920
Spin multiplicity: 4
16921
Use of symmetry is: off; symmetry adaption is: off
16922
Maximum number of iterations: 30
16923
AO basis - number of functions: 19
16924
number of shells: 8
16925
Convergence on energy requested: 1.00D-06
16926
Convergence on density requested: 1.00D-05
16927
Convergence on gradient requested: 5.00D-04
16931
Hartree-Fock (Exact) Exchange 1.000
16932
M08-SO Correlation Potential 1.000 non-local
16936
Grid used for XC integration: medium
16937
Radial quadrature: Mura-Knowles
16938
Angular quadrature: Lebedev.
16939
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
16940
--- ---------- --------- --------- ---------
16942
Grid pruning is: on
16943
Number of quadrature shells: 88
16944
Spatial weights used: Erf1
16946
Convergence Information
16947
-----------------------
16948
Convergence aids based upon iterative change in
16949
total energy or number of iterations.
16950
Levelshifting, if invoked, occurs when the
16951
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
16952
DIIS, if invoked, will attempt to extrapolate
16953
using up to (NFOCK): 10 stored Fock matrices.
16955
Damping( 0%) Levelshifting(0.5) DIIS
16956
--------------- ------------------- ---------------
16957
dE on: start ASAP start
16958
dE off: 2 iters 30 iters 30 iters
16961
Screening Tolerance Information
16962
-------------------------------
16963
Density screening/tol_rho: 1.00D-10
16964
AO Gaussian exp screening on grid/accAOfunc: 14
16965
CD Gaussian exp screening on grid/accCDfunc: 20
16966
XC Gaussian exp screening on grid/accXCfunc: 20
16967
Schwarz screening/accCoul: 1.00D-08
16970
Superposition of Atomic Density Guess
16971
-------------------------------------
16973
Sum of atomic energies: -340.59105084
16975
Non-variational initial energy
16976
------------------------------
16978
Total energy = -340.302856
16979
1-e energy = -471.084403
16980
2-e energy = 130.781547
16984
Time after variat. SCF: 249.1
16985
Time prior to 1st pass: 249.1
16987
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
16988
Record size in doubles = 12289 No. of grid_pts per rec = 3070
16989
Max. records in memory = 20 Max. recs in file = 56134
16992
Memory utilization after 1st SCF pass:
16993
Heap Space remaining (MW): 12.86 12860840
16994
Stack Space remaining (MW): 13.11 13106944
16996
convergence iter energy DeltaE RMS-Dens Diis-err time
16997
---------------- ----- ----------------- --------- --------- --------- ------
16998
d= 0,ls=0.0,diis 1 -340.9806365846 -3.41D+02 1.79D-02 3.96D-02 250.5
17001
d= 0,ls=0.0,diis 2 -341.0031652788 -2.25D-02 4.33D-03 1.68D-03 251.8
17003
d= 0,ls=0.0,diis 3 -341.0045531035 -1.39D-03 9.60D-04 7.84D-05 253.2
17005
d= 0,ls=0.0,diis 4 -341.0046844443 -1.31D-04 5.59D-04 1.01D-05 254.5
17007
d= 0,ls=0.0,diis 5 -341.0047090839 -2.46D-05 3.38D-05 8.75D-08 255.8
17009
d= 0,ls=0.0,diis 6 -341.0047091428 -5.89D-08 2.03D-06 5.07D-10 257.2
17013
Total DFT energy = -341.004709142830
17014
One electron energy = -471.714302369238
17015
Coulomb energy = 153.681572358823
17016
Exchange-Corr. energy = -22.971979132415
17017
Nuclear repulsion energy = 0.000000000000
17019
Numeric. integr. density = 14.999999990764
17021
Total iterative time = 8.0s
17025
DFT Final Alpha Molecular Orbital Analysis
17026
------------------------------------------
17028
Vector 1 Occ=1.000000D+00 E=-7.993239D+01
17029
MO Center= -2.7D-19, 2.8D-18, -3.0D-18, r^2= 4.1D-03
17030
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17031
----- ------------ --------------- ----- ------------ ---------------
17034
Vector 2 Occ=1.000000D+00 E=-7.591080D+00
17035
MO Center= -2.1D-16, -2.7D-16, -2.1D-16, r^2= 8.8D-02
17036
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17037
----- ------------ --------------- ----- ------------ ---------------
17038
2 1.053578 1 P s 1 0.301906 1 P s
17040
Vector 3 Occ=1.000000D+00 E=-5.457686D+00
17041
MO Center= 9.8D-19, -6.3D-18, 2.9D-18, r^2= 8.2D-02
17042
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17043
----- ------------ --------------- ----- ------------ ---------------
17044
7 0.849650 1 P pz 5 -0.387547 1 P px
17047
Vector 4 Occ=1.000000D+00 E=-5.457686D+00
17048
MO Center= -1.2D-16, 1.0D-16, -5.1D-18, r^2= 8.2D-02
17049
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17050
----- ------------ --------------- ----- ------------ ---------------
17051
6 0.846738 1 P py 5 -0.517158 1 P px
17053
Vector 5 Occ=1.000000D+00 E=-5.457686D+00
17054
MO Center= 2.7D-16, 1.2D-16, 1.9D-16, r^2= 8.2D-02
17055
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17056
----- ------------ --------------- ----- ------------ ---------------
17057
5 0.762081 1 P px 7 0.512360 1 P pz
17060
Vector 6 Occ=1.000000D+00 E=-8.656788D-01
17061
MO Center= -8.3D-15, -8.8D-15, -8.7D-15, r^2= 1.2D+00
17062
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17063
----- ------------ --------------- ----- ------------ ---------------
17064
3 0.514606 1 P s 4 -0.463181 1 P s
17067
Vector 7 Occ=1.000000D+00 E=-4.167009D-01
17068
MO Center= -2.3D-15, -4.0D-15, 3.4D-15, r^2= 1.7D+00
17069
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17070
----- ------------ --------------- ----- ------------ ---------------
17071
10 0.757171 1 P pz 13 -0.309982 1 P pz
17072
9 -0.258531 1 P py 7 -0.256856 1 P pz
17074
Vector 8 Occ=1.000000D+00 E=-4.167009D-01
17075
MO Center= 8.9D-15, 7.4D-15, 1.1D-15, r^2= 1.7D+00
17076
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17077
----- ------------ --------------- ----- ------------ ---------------
17078
8 0.588985 1 P px 9 0.510943 1 P py
17079
11 -0.241128 1 P px 12 -0.209177 1 P py
17080
5 -0.199802 1 P px 10 0.179504 1 P pz
17083
Vector 9 Occ=1.000000D+00 E=-4.167009D-01
17084
MO Center= -4.2D-15, -3.8D-16, -1.6D-15, r^2= 1.7D+00
17085
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17086
----- ------------ --------------- ----- ------------ ---------------
17087
9 -0.558827 1 P py 8 0.541518 1 P px
17088
12 0.228781 1 P py 11 -0.221695 1 P px
17089
6 0.189572 1 P py 10 -0.186169 1 P pz
17092
Vector 10 Occ=0.000000D+00 E= 3.465307D-01
17093
MO Center= -2.3D-14, 5.2D-15, 9.6D-16, r^2= 4.6D+00
17094
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17095
----- ------------ --------------- ----- ------------ ---------------
17096
11 1.201926 1 P px 8 1.052424 1 P px
17097
12 -0.323286 1 P py 9 -0.283074 1 P py
17100
Vector 11 Occ=0.000000D+00 E= 3.465307D-01
17101
MO Center= -1.2D-14, -4.2D-14, 3.6D-15, r^2= 4.6D+00
17102
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17103
----- ------------ --------------- ----- ------------ ---------------
17104
12 1.202631 1 P py 9 1.053042 1 P py
17105
11 0.312179 1 P px 8 0.273348 1 P px
17108
Vector 12 Occ=0.000000D+00 E= 3.465307D-01
17109
MO Center= -5.9D-15, -4.5D-15, -4.7D-14, r^2= 4.6D+00
17110
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17111
----- ------------ --------------- ----- ------------ ---------------
17112
13 1.237990 1 P pz 10 1.084002 1 P pz
17115
Vector 13 Occ=0.000000D+00 E= 4.223991D-01
17116
MO Center= 3.6D-14, 3.7D-14, 3.8D-14, r^2= 3.0D+00
17117
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17118
----- ------------ --------------- ----- ------------ ---------------
17119
4 1.833943 1 P s 3 1.398991 1 P s
17120
14 -0.182636 1 P dxx 17 -0.182636 1 P dyy
17121
19 -0.182636 1 P dzz
17123
Vector 14 Occ=0.000000D+00 E= 8.370687D-01
17124
MO Center= -1.0D-15, 3.0D-15, 2.1D-15, r^2= 8.9D-01
17125
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17126
----- ------------ --------------- ----- ------------ ---------------
17127
18 1.623867 1 P dyz 15 -0.477530 1 P dxy
17128
16 -0.358734 1 P dxz
17130
Vector 15 Occ=0.000000D+00 E= 8.370687D-01
17131
MO Center= 2.8D-15, 9.3D-16, -9.3D-16, r^2= 8.9D-01
17132
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17133
----- ------------ --------------- ----- ------------ ---------------
17134
15 1.287636 1 P dxy 16 -0.883018 1 P dxz
17135
14 0.381389 1 P dxx 17 -0.345640 1 P dyy
17136
18 0.172822 1 P dyz
17138
Vector 16 Occ=0.000000D+00 E= 8.370687D-01
17139
MO Center= 4.7D-15, 2.8D-15, 4.4D-15, r^2= 8.9D-01
17140
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17141
----- ------------ --------------- ----- ------------ ---------------
17142
16 1.444798 1 P dxz 15 0.697843 1 P dxy
17143
18 0.515716 1 P dyz 17 -0.207170 1 P dyy
17144
14 0.191409 1 P dxx
17146
Vector 17 Occ=0.000000D+00 E= 8.370687D-01
17147
MO Center= 3.2D-15, 2.7D-15, 8.0D-16, r^2= 8.9D-01
17148
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17149
----- ------------ --------------- ----- ------------ ---------------
17150
14 0.834299 1 P dxx 15 -0.787349 1 P dxy
17151
17 -0.659194 1 P dyy 18 -0.233032 1 P dyz
17152
19 -0.175105 1 P dzz
17154
Vector 18 Occ=0.000000D+00 E= 8.370687D-01
17155
MO Center= 7.5D-16, 1.8D-15, 4.1D-15, r^2= 8.9D-01
17156
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17157
----- ------------ --------------- ----- ------------ ---------------
17158
19 0.982857 1 P dzz 17 -0.633840 1 P dyy
17159
14 -0.349017 1 P dxx
17161
Vector 19 Occ=0.000000D+00 E= 3.611352D+00
17162
MO Center= 9.2D-17, 8.4D-17, 5.4D-17, r^2= 7.2D-01
17163
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17164
----- ------------ --------------- ----- ------------ ---------------
17165
3 5.922164 1 P s 14 2.586301 1 P dxx
17166
17 2.586301 1 P dyy 19 2.586301 1 P dzz
17167
2 0.626916 1 P s 1 0.202864 1 P s
17170
DFT Final Beta Molecular Orbital Analysis
17171
-----------------------------------------
17173
Vector 1 Occ=1.000000D+00 E=-7.990996D+01
17174
MO Center= 1.7D-18, -6.1D-19, -8.8D-19, r^2= 4.1D-03
17175
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17176
----- ------------ --------------- ----- ------------ ---------------
17179
Vector 2 Occ=1.000000D+00 E=-7.569601D+00
17180
MO Center= -1.0D-16, -1.4D-16, 1.2D-17, r^2= 8.8D-02
17181
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17182
----- ------------ --------------- ----- ------------ ---------------
17183
2 1.053658 1 P s 1 0.301705 1 P s
17185
Vector 3 Occ=1.000000D+00 E=-5.418015D+00
17186
MO Center= 9.5D-18, -7.2D-18, -1.1D-17, r^2= 8.2D-02
17187
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17188
----- ------------ --------------- ----- ------------ ---------------
17189
7 0.932490 1 P pz 6 0.317075 1 P py
17192
Vector 4 Occ=1.000000D+00 E=-5.418015D+00
17193
MO Center= 2.0D-17, 9.6D-17, -5.9D-17, r^2= 8.2D-02
17194
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17195
----- ------------ --------------- ----- ------------ ---------------
17196
6 0.923424 1 P py 7 -0.342906 1 P pz
17199
Vector 5 Occ=1.000000D+00 E=-5.418015D+00
17200
MO Center= 8.1D-17, 2.5D-17, 2.8D-18, r^2= 8.2D-02
17201
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17202
----- ------------ --------------- ----- ------------ ---------------
17203
5 0.971197 1 P px 6 -0.209520 1 P py
17205
Vector 6 Occ=1.000000D+00 E=-6.095872D-01
17206
MO Center= 1.7D-14, 1.7D-14, 1.7D-14, r^2= 1.2D+00
17207
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17208
----- ------------ --------------- ----- ------------ ---------------
17209
3 0.531436 1 P s 4 -0.490909 1 P s
17212
Vector 7 Occ=0.000000D+00 E=-6.916170D-04
17213
MO Center= 3.2D-15, -7.1D-15, 1.7D-15, r^2= 2.8D+00
17214
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17215
----- ------------ --------------- ----- ------------ ---------------
17216
12 0.617010 1 P py 9 -0.415960 1 P py
17217
11 -0.238781 1 P px 6 0.170944 1 P py
17220
Vector 8 Occ=0.000000D+00 E=-6.916170D-04
17221
MO Center= -1.8D-15, -1.0D-16, 2.4D-15, r^2= 2.8D+00
17222
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17223
----- ------------ --------------- ----- ------------ ---------------
17224
11 0.471057 1 P px 13 -0.470032 1 P pz
17225
8 -0.317565 1 P px 10 0.316874 1 P pz
17227
Vector 9 Occ=0.000000D+00 E=-6.916170D-04
17228
MO Center= -2.1D-14, -1.3D-14, -2.4D-14, r^2= 2.8D+00
17229
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17230
----- ------------ --------------- ----- ------------ ---------------
17231
13 0.465605 1 P pz 11 0.415400 1 P px
17232
10 -0.313890 1 P pz 8 -0.280044 1 P px
17233
12 0.249244 1 P py 9 -0.168029 1 P py
17235
Vector 10 Occ=0.000000D+00 E= 3.917090D-01
17236
MO Center= -7.4D-15, -1.6D-16, 5.2D-16, r^2= 3.5D+00
17237
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17238
----- ------------ --------------- ----- ------------ ---------------
17239
8 1.271825 1 P px 11 1.098133 1 P px
17242
Vector 11 Occ=0.000000D+00 E= 3.917090D-01
17243
MO Center= -4.6D-17, -5.3D-15, 8.6D-16, r^2= 3.5D+00
17244
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17245
----- ------------ --------------- ----- ------------ ---------------
17246
9 1.257997 1 P py 12 1.086194 1 P py
17247
6 -0.323340 1 P py 10 -0.215422 1 P pz
17248
13 -0.186002 1 P pz
17250
Vector 12 Occ=0.000000D+00 E= 3.917090D-01
17251
MO Center= -7.6D-16, -1.7D-15, -9.5D-15, r^2= 3.5D+00
17252
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17253
----- ------------ --------------- ----- ------------ ---------------
17254
10 1.253786 1 P pz 13 1.082559 1 P pz
17255
7 -0.322258 1 P pz 9 0.218784 1 P py
17258
Vector 13 Occ=0.000000D+00 E= 4.544703D-01
17259
MO Center= 1.2D-14, 1.1D-14, 1.2D-14, r^2= 3.0D+00
17260
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17261
----- ------------ --------------- ----- ------------ ---------------
17262
4 1.826580 1 P s 3 1.379708 1 P s
17263
14 -0.195183 1 P dxx 17 -0.195183 1 P dyy
17264
19 -0.195183 1 P dzz
17266
Vector 14 Occ=0.000000D+00 E= 9.619732D-01
17267
MO Center= -3.8D-16, -4.8D-16, -3.1D-16, r^2= 8.9D-01
17268
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17269
----- ------------ --------------- ----- ------------ ---------------
17270
18 1.411391 1 P dyz 16 0.995305 1 P dxz
17272
Vector 15 Occ=0.000000D+00 E= 9.619732D-01
17273
MO Center= -1.6D-16, -7.5D-17, -4.4D-16, r^2= 8.9D-01
17274
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17275
----- ------------ --------------- ----- ------------ ---------------
17276
16 1.232811 1 P dxz 18 -0.928592 1 P dyz
17277
15 0.775470 1 P dxy
17279
Vector 16 Occ=0.000000D+00 E= 9.619732D-01
17280
MO Center= 1.1D-16, -1.3D-16, 5.8D-17, r^2= 8.9D-01
17281
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17282
----- ------------ --------------- ----- ------------ ---------------
17283
15 1.542709 1 P dxy 16 -0.691328 1 P dxz
17284
18 0.353779 1 P dyz
17286
Vector 17 Occ=0.000000D+00 E= 9.619732D-01
17287
MO Center= 1.8D-17, -4.9D-16, 9.9D-17, r^2= 8.9D-01
17288
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17289
----- ------------ --------------- ----- ------------ ---------------
17290
14 0.931017 1 P dxx 17 -0.767084 1 P dyy
17291
19 -0.163933 1 P dzz
17293
Vector 18 Occ=0.000000D+00 E= 9.619732D-01
17294
MO Center= -6.1D-17, 5.5D-16, 2.3D-16, r^2= 8.9D-01
17295
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17296
----- ------------ --------------- ----- ------------ ---------------
17297
19 0.986077 1 P dzz 17 -0.635968 1 P dyy
17298
14 -0.350109 1 P dxx
17300
Vector 19 Occ=0.000000D+00 E= 3.638787D+00
17301
MO Center= 1.6D-16, 1.6D-16, 1.6D-16, r^2= 7.2D-01
17302
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17303
----- ------------ --------------- ----- ------------ ---------------
17304
3 5.925309 1 P s 14 2.585760 1 P dxx
17305
17 2.585760 1 P dyy 19 2.585760 1 P dzz
17306
2 0.626136 1 P s 1 0.202949 1 P s
17309
alpha - beta orbital overlaps
17310
-----------------------------
17313
alpha 1 2 3 4 5 6 7 8 9 10
17314
beta 1 2 4 5 3 6 8 9 7 10
17315
overlap 1.000 1.000 0.685 0.693 0.730 1.000 0.682 0.812 0.806 0.919
17318
alpha 11 12 13 14 15 16 17 18 19
17319
beta 11 12 13 15 16 14 17 18 19
17320
overlap 0.916 0.954 1.000 0.772 0.856 0.742 0.845 0.997 1.000
17322
--------------------------
17323
Expectation value of S2:
17324
--------------------------
17325
<S2> = 3.7503 (Exact = 3.7500)
17328
Task times cpu: 8.1s wall: 8.1s
17331
NWChem Input Module
17332
-------------------
17335
xc_inp: hfexch multiplicative factor not found.
17336
cm11 uses PW91LDA as defaults.These defaults cannot be changed
17342
int_init: cando_txs set to always be F
17343
Caching 1-el integrals
17345
General Information
17346
-------------------
17347
SCF calculation type: DFT
17348
Wavefunction type: spin polarized.
17350
No. of electrons : 15
17351
Alpha electrons : 9
17354
Spin multiplicity: 4
17355
Use of symmetry is: off; symmetry adaption is: off
17356
Maximum number of iterations: 30
17357
AO basis - number of functions: 19
17358
number of shells: 8
17359
Convergence on energy requested: 1.00D-06
17360
Convergence on density requested: 1.00D-05
17361
Convergence on gradient requested: 5.00D-04
17365
Hartree-Fock (Exact) Exchange 1.000
17366
M11 Correlation Potential 1.000 non-local
17370
Grid used for XC integration: medium
17371
Radial quadrature: Mura-Knowles
17372
Angular quadrature: Lebedev.
17373
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
17374
--- ---------- --------- --------- ---------
17376
Grid pruning is: on
17377
Number of quadrature shells: 88
17378
Spatial weights used: Erf1
17380
Convergence Information
17381
-----------------------
17382
Convergence aids based upon iterative change in
17383
total energy or number of iterations.
17384
Levelshifting, if invoked, occurs when the
17385
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
17386
DIIS, if invoked, will attempt to extrapolate
17387
using up to (NFOCK): 10 stored Fock matrices.
17389
Damping( 0%) Levelshifting(0.5) DIIS
17390
--------------- ------------------- ---------------
17391
dE on: start ASAP start
17392
dE off: 2 iters 30 iters 30 iters
17395
Screening Tolerance Information
17396
-------------------------------
17397
Density screening/tol_rho: 1.00D-10
17398
AO Gaussian exp screening on grid/accAOfunc: 14
17399
CD Gaussian exp screening on grid/accCDfunc: 20
17400
XC Gaussian exp screening on grid/accXCfunc: 20
17401
Schwarz screening/accCoul: 1.00D-08
17404
Superposition of Atomic Density Guess
17405
-------------------------------------
17407
Sum of atomic energies: -340.59105084
17409
Non-variational initial energy
17410
------------------------------
17412
Total energy = -340.302856
17413
1-e energy = -471.084403
17414
2-e energy = 130.781547
17418
Time after variat. SCF: 257.3
17419
Time prior to 1st pass: 257.3
17421
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
17422
Record size in doubles = 12289 No. of grid_pts per rec = 3070
17423
Max. records in memory = 20 Max. recs in file = 56134
17426
Memory utilization after 1st SCF pass:
17427
Heap Space remaining (MW): 12.86 12860840
17428
Stack Space remaining (MW): 13.11 13106944
17430
convergence iter energy DeltaE RMS-Dens Diis-err time
17431
---------------- ----- ----------------- --------- --------- --------- ------
17432
d= 0,ls=0.0,diis 1 -341.2135160038 -3.41D+02 1.69D-02 3.28D-02 258.6
17435
d= 0,ls=0.0,diis 2 -341.2340037740 -2.05D-02 4.21D-03 1.69D-03 260.0
17437
d= 0,ls=0.0,diis 3 -341.2354155972 -1.41D-03 1.16D-03 1.21D-04 261.3
17439
d= 0,ls=0.0,diis 4 -341.2355898294 -1.74D-04 6.95D-04 1.59D-05 262.5
17441
d= 0,ls=0.0,diis 5 -341.2356251872 -3.54D-05 5.47D-05 1.82D-07 263.8
17443
d= 0,ls=0.0,diis 6 -341.2356253462 -1.59D-07 2.22D-06 5.52D-10 265.1
17447
Total DFT energy = -341.235625346236
17448
One electron energy = -471.686678497078
17449
Coulomb energy = 153.649684500627
17450
Exchange-Corr. energy = -23.198631349785
17451
Nuclear repulsion energy = 0.000000000000
17453
Numeric. integr. density = 14.999999990609
17455
Total iterative time = 7.9s
17459
DFT Final Alpha Molecular Orbital Analysis
17460
------------------------------------------
17462
Vector 1 Occ=1.000000D+00 E=-8.008349D+01
17463
MO Center= 2.7D-18, -2.2D-19, 1.7D-19, r^2= 4.1D-03
17464
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17465
----- ------------ --------------- ----- ------------ ---------------
17468
Vector 2 Occ=1.000000D+00 E=-7.580640D+00
17469
MO Center= 4.3D-17, 2.3D-16, 5.4D-17, r^2= 8.8D-02
17470
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17471
----- ------------ --------------- ----- ------------ ---------------
17472
2 1.052662 1 P s 1 0.301596 1 P s
17474
Vector 3 Occ=1.000000D+00 E=-5.474074D+00
17475
MO Center= -6.7D-18, -9.1D-17, -1.2D-16, r^2= 8.2D-02
17476
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17477
----- ------------ --------------- ----- ------------ ---------------
17478
7 0.790712 1 P pz 6 0.587889 1 P py
17481
Vector 4 Occ=1.000000D+00 E=-5.474074D+00
17482
MO Center= 2.9D-17, 9.5D-18, 4.5D-17, r^2= 8.2D-02
17483
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17484
----- ------------ --------------- ----- ------------ ---------------
17485
5 0.600451 1 P px 6 -0.575368 1 P py
17488
Vector 5 Occ=1.000000D+00 E=-5.474074D+00
17489
MO Center= -9.0D-17, -6.7D-17, 4.8D-17, r^2= 8.2D-02
17490
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17491
----- ------------ --------------- ----- ------------ ---------------
17492
5 0.781216 1 P px 6 0.567255 1 P py
17495
Vector 6 Occ=1.000000D+00 E=-8.623586D-01
17496
MO Center= 3.5D-15, 3.7D-15, 4.1D-15, r^2= 1.2D+00
17497
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17498
----- ------------ --------------- ----- ------------ ---------------
17499
3 0.546387 1 P s 4 -0.472429 1 P s
17502
Vector 7 Occ=1.000000D+00 E=-4.175728D-01
17503
MO Center= -1.3D-15, 6.4D-17, 2.2D-15, r^2= 1.8D+00
17504
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17505
----- ------------ --------------- ----- ------------ ---------------
17506
8 0.641469 1 P px 10 -0.364514 1 P pz
17507
9 0.303134 1 P py 11 -0.265693 1 P px
17508
5 -0.217765 1 P px 13 0.150980 1 P pz
17510
Vector 8 Occ=1.000000D+00 E=-4.175728D-01
17511
MO Center= -1.4D-15, -1.1D-15, -5.2D-15, r^2= 1.8D+00
17512
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17513
----- ------------ --------------- ----- ------------ ---------------
17514
10 0.703911 1 P pz 13 -0.291556 1 P pz
17515
8 0.284332 1 P px 9 0.244761 1 P py
17518
Vector 9 Occ=1.000000D+00 E=-4.175728D-01
17519
MO Center= 1.6D-15, -1.9D-16, 1.3D-15, r^2= 1.8D+00
17520
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17521
----- ------------ --------------- ----- ------------ ---------------
17522
9 0.696021 1 P py 8 -0.379362 1 P px
17523
12 -0.288288 1 P py 6 -0.236284 1 P py
17526
Vector 10 Occ=0.000000D+00 E= 3.535825D-01
17527
MO Center= 2.0D-14, 1.4D-15, 2.0D-15, r^2= 4.6D+00
17528
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17529
----- ------------ --------------- ----- ------------ ---------------
17530
11 1.242312 1 P px 8 1.090227 1 P px
17533
Vector 11 Occ=0.000000D+00 E= 3.535825D-01
17534
MO Center= 2.9D-16, 5.2D-15, -2.4D-15, r^2= 4.6D+00
17535
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17536
----- ------------ --------------- ----- ------------ ---------------
17537
12 1.078230 1 P py 9 0.946232 1 P py
17538
13 -0.629093 1 P pz 10 -0.552079 1 P pz
17541
Vector 12 Occ=0.000000D+00 E= 3.535825D-01
17542
MO Center= -2.0D-15, 1.2D-14, 2.0D-14, r^2= 4.6D+00
17543
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17544
----- ------------ --------------- ----- ------------ ---------------
17545
13 1.073579 1 P pz 10 0.942150 1 P pz
17546
12 0.625199 1 P py 9 0.548662 1 P py
17549
Vector 13 Occ=0.000000D+00 E= 4.156247D-01
17550
MO Center= -1.7D-14, -1.7D-14, -1.8D-14, r^2= 3.0D+00
17551
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17552
----- ------------ --------------- ----- ------------ ---------------
17553
4 1.831669 1 P s 3 1.464069 1 P s
17554
14 -0.155570 1 P dxx 17 -0.155570 1 P dyy
17555
19 -0.155570 1 P dzz
17557
Vector 14 Occ=0.000000D+00 E= 8.374519D-01
17558
MO Center= -1.1D-15, 2.0D-16, -9.0D-16, r^2= 8.9D-01
17559
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17560
----- ------------ --------------- ----- ------------ ---------------
17561
16 1.668958 1 P dxz 15 -0.446321 1 P dxy
17563
Vector 15 Occ=0.000000D+00 E= 8.374519D-01
17564
MO Center= -5.5D-16, -1.2D-15, -1.6D-15, r^2= 8.9D-01
17565
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17566
----- ------------ --------------- ----- ------------ ---------------
17567
18 1.601379 1 P dyz 15 0.594063 1 P dxy
17569
Vector 16 Occ=0.000000D+00 E= 8.374519D-01
17570
MO Center= -7.1D-16, -1.8D-15, -4.5D-16, r^2= 8.9D-01
17571
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17572
----- ------------ --------------- ----- ------------ ---------------
17573
15 1.225957 1 P dxy 17 0.578299 1 P dyy
17574
19 -0.516968 1 P dzz 16 0.411574 1 P dxz
17575
18 -0.341672 1 P dyz
17577
Vector 17 Occ=0.000000D+00 E= 8.374519D-01
17578
MO Center= -2.4D-16, -1.4D-15, -5.6D-16, r^2= 8.9D-01
17579
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17580
----- ------------ --------------- ----- ------------ ---------------
17581
15 0.918106 1 P dxy 17 -0.798971 1 P dyy
17582
18 -0.455870 1 P dyz 14 0.438983 1 P dxx
17583
19 0.359988 1 P dzz 16 0.167219 1 P dxz
17585
Vector 18 Occ=0.000000D+00 E= 8.374519D-01
17586
MO Center= -1.3D-15, 4.9D-16, -1.0D-15, r^2= 8.9D-01
17587
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17588
----- ------------ --------------- ----- ------------ ---------------
17589
14 0.893358 1 P dxx 19 -0.759544 1 P dzz
17590
18 0.332771 1 P dyz 15 -0.319371 1 P dxy
17592
Vector 19 Occ=0.000000D+00 E= 3.675798D+00
17593
MO Center= -2.5D-17, -1.2D-17, -9.4D-18, r^2= 7.4D-01
17594
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17595
----- ------------ --------------- ----- ------------ ---------------
17596
3 5.903676 1 P s 14 2.588401 1 P dxx
17597
17 2.588401 1 P dyy 19 2.588401 1 P dzz
17598
2 0.624990 1 P s 1 0.201792 1 P s
17601
DFT Final Beta Molecular Orbital Analysis
17602
-----------------------------------------
17604
Vector 1 Occ=1.000000D+00 E=-8.006125D+01
17605
MO Center= 1.9D-18, -7.1D-19, -5.7D-19, r^2= 4.1D-03
17606
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17607
----- ------------ --------------- ----- ------------ ---------------
17610
Vector 2 Occ=1.000000D+00 E=-7.558692D+00
17611
MO Center= -1.0D-17, -3.9D-17, 1.0D-16, r^2= 8.8D-02
17612
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17613
----- ------------ --------------- ----- ------------ ---------------
17614
2 1.052936 1 P s 1 0.301462 1 P s
17616
Vector 3 Occ=1.000000D+00 E=-5.434004D+00
17617
MO Center= 7.6D-17, 2.8D-17, -3.6D-17, r^2= 8.2D-02
17618
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17619
----- ------------ --------------- ----- ------------ ---------------
17620
5 0.726502 1 P px 7 -0.644944 1 P pz
17623
Vector 4 Occ=1.000000D+00 E=-5.434004D+00
17624
MO Center= 7.3D-19, 2.1D-17, 2.1D-17, r^2= 8.2D-02
17625
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17626
----- ------------ --------------- ----- ------------ ---------------
17627
6 0.971360 1 P py 7 0.165078 1 P pz
17630
Vector 5 Occ=1.000000D+00 E=-5.434004D+00
17631
MO Center= 1.8D-17, 1.4D-17, -8.7D-17, r^2= 8.2D-02
17632
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17633
----- ------------ --------------- ----- ------------ ---------------
17634
7 0.744436 1 P pz 5 0.665571 1 P px
17636
Vector 6 Occ=1.000000D+00 E=-6.050182D-01
17637
MO Center= -7.1D-15, -7.1D-15, -7.3D-15, r^2= 1.2D+00
17638
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17639
----- ------------ --------------- ----- ------------ ---------------
17640
3 0.556555 1 P s 4 -0.497763 1 P s
17643
Vector 7 Occ=0.000000D+00 E= 1.180018D-03
17644
MO Center= 5.1D-16, 8.4D-16, -1.4D-15, r^2= 2.8D+00
17645
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17646
----- ------------ --------------- ----- ------------ ---------------
17647
13 0.487763 1 P pz 12 -0.383106 1 P py
17648
10 -0.335085 1 P pz 9 0.263187 1 P py
17649
11 -0.246012 1 P px 8 0.169006 1 P px
17651
Vector 8 Occ=0.000000D+00 E= 1.180018D-03
17652
MO Center= 9.5D-15, 5.6D-15, 9.3D-15, r^2= 2.8D+00
17653
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17654
----- ------------ --------------- ----- ------------ ---------------
17655
11 0.438990 1 P px 13 0.428083 1 P pz
17656
8 -0.301579 1 P px 10 -0.294086 1 P pz
17657
12 0.263130 1 P py 9 -0.180766 1 P py
17659
Vector 9 Occ=0.000000D+00 E= 1.180018D-03
17660
MO Center= -1.9D-15, 1.7D-15, 3.4D-16, r^2= 2.8D+00
17661
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17662
----- ------------ --------------- ----- ------------ ---------------
17663
12 -0.478746 1 P py 11 0.438145 1 P px
17664
9 0.328890 1 P py 8 -0.300998 1 P px
17665
13 -0.155038 1 P pz
17667
Vector 10 Occ=0.000000D+00 E= 3.977456D-01
17668
MO Center= -1.2D-16, 4.7D-17, 3.0D-16, r^2= 3.5D+00
17669
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17670
----- ------------ --------------- ----- ------------ ---------------
17671
10 1.098120 1 P pz 13 0.952028 1 P pz
17672
8 -0.639979 1 P px 11 -0.554837 1 P px
17673
7 -0.281779 1 P pz 5 0.164219 1 P px
17675
Vector 11 Occ=0.000000D+00 E= 3.977456D-01
17676
MO Center= 6.4D-16, -4.4D-17, 4.4D-16, r^2= 3.5D+00
17677
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17678
----- ------------ --------------- ----- ------------ ---------------
17679
8 1.083829 1 P px 11 0.939638 1 P px
17680
10 0.648445 1 P pz 13 0.562176 1 P pz
17681
5 -0.278111 1 P px 9 -0.176585 1 P py
17682
7 -0.166391 1 P pz 12 -0.153092 1 P py
17684
Vector 12 Occ=0.000000D+00 E= 3.977456D-01
17685
MO Center= 1.8D-16, 1.4D-15, -2.3D-17, r^2= 3.5D+00
17686
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17687
----- ------------ --------------- ----- ------------ ---------------
17688
9 1.258673 1 P py 12 1.091221 1 P py
17689
6 -0.322977 1 P py 8 0.205158 1 P px
17692
Vector 13 Occ=0.000000D+00 E= 4.566882D-01
17693
MO Center= -2.0D-15, -2.6D-15, -2.2D-15, r^2= 3.0D+00
17694
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17695
----- ------------ --------------- ----- ------------ ---------------
17696
4 1.824915 1 P s 3 1.444470 1 P s
17697
14 -0.167883 1 P dxx 17 -0.167883 1 P dyy
17698
19 -0.167883 1 P dzz
17700
Vector 14 Occ=0.000000D+00 E= 9.626177D-01
17701
MO Center= -7.0D-17, 7.3D-18, 7.2D-17, r^2= 8.9D-01
17702
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17703
----- ------------ --------------- ----- ------------ ---------------
17704
16 1.502266 1 P dxz 15 -0.645394 1 P dxy
17705
18 -0.563306 1 P dyz
17707
Vector 15 Occ=0.000000D+00 E= 9.626177D-01
17708
MO Center= -1.2D-16, -8.6D-17, 5.0D-17, r^2= 8.9D-01
17709
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17710
----- ------------ --------------- ----- ------------ ---------------
17711
15 1.099748 1 P dxy 18 1.018886 1 P dyz
17712
16 0.859865 1 P dxz
17714
Vector 16 Occ=0.000000D+00 E= 9.626177D-01
17715
MO Center= 2.9D-16, 5.2D-17, -2.4D-16, r^2= 8.9D-01
17716
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17717
----- ------------ --------------- ----- ------------ ---------------
17718
18 1.250351 1 P dyz 15 -1.107058 1 P dxy
17719
17 -0.254733 1 P dyy 19 0.188908 1 P dzz
17721
Vector 17 Occ=0.000000D+00 E= 9.626177D-01
17722
MO Center= -1.6D-16, 7.0D-16, 3.3D-16, r^2= 8.9D-01
17723
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17724
----- ------------ --------------- ----- ------------ ---------------
17725
19 -0.847360 1 P dzz 17 0.824554 1 P dyy
17726
15 -0.345826 1 P dxy 18 0.284804 1 P dyz
17728
Vector 18 Occ=0.000000D+00 E= 9.626177D-01
17729
MO Center= 6.5D-16, -3.0D-16, 3.7D-16, r^2= 8.9D-01
17730
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17731
----- ------------ --------------- ----- ------------ ---------------
17732
14 0.995138 1 P dxx 17 -0.499869 1 P dyy
17733
19 -0.495269 1 P dzz 15 0.169849 1 P dxy
17735
Vector 19 Occ=0.000000D+00 E= 3.706533D+00
17736
MO Center= -4.4D-17, -4.1D-17, -3.7D-17, r^2= 7.3D-01
17737
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17738
----- ------------ --------------- ----- ------------ ---------------
17739
3 5.907630 1 P s 14 2.587836 1 P dxx
17740
17 2.587836 1 P dyy 19 2.587836 1 P dzz
17741
2 0.624477 1 P s 1 0.201935 1 P s
17744
alpha - beta orbital overlaps
17745
-----------------------------
17748
alpha 1 2 3 4 5 6 7 8 9 10
17749
beta 1 2 4 5 3 6 7 8 9 11
17750
overlap 1.000 1.000 0.730 0.822 0.867 1.000 0.815 0.885 0.876 0.844
17753
alpha 11 12 13 14 15 16 17 18 19
17754
beta 12 10 13 14 15 16 17 18 19
17755
overlap 0.817 0.797 1.000 0.932 0.800 0.766 0.782 0.869 1.000
17757
--------------------------
17758
Expectation value of S2:
17759
--------------------------
17760
<S2> = 3.7502 (Exact = 3.7500)
17763
Task times cpu: 8.0s wall: 8.0s
17766
NWChem Input Module
17767
-------------------
17770
xc_inp: hfexch multiplicative factor not found.
17771
cm11-l uses PW91LDA as defaults.These defaults cannot be changed
17777
int_init: cando_txs set to always be F
17778
Caching 1-el integrals
17780
General Information
17781
-------------------
17782
SCF calculation type: DFT
17783
Wavefunction type: spin polarized.
17785
No. of electrons : 15
17786
Alpha electrons : 9
17789
Spin multiplicity: 4
17790
Use of symmetry is: off; symmetry adaption is: off
17791
Maximum number of iterations: 30
17792
AO basis - number of functions: 19
17793
number of shells: 8
17794
Convergence on energy requested: 1.00D-06
17795
Convergence on density requested: 1.00D-05
17796
Convergence on gradient requested: 5.00D-04
17800
Hartree-Fock (Exact) Exchange 1.000
17801
M11-L Correlation Potential 1.000 non-local
17805
Grid used for XC integration: medium
17806
Radial quadrature: Mura-Knowles
17807
Angular quadrature: Lebedev.
17808
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
17809
--- ---------- --------- --------- ---------
17811
Grid pruning is: on
17812
Number of quadrature shells: 88
17813
Spatial weights used: Erf1
17815
Convergence Information
17816
-----------------------
17817
Convergence aids based upon iterative change in
17818
total energy or number of iterations.
17819
Levelshifting, if invoked, occurs when the
17820
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
17821
DIIS, if invoked, will attempt to extrapolate
17822
using up to (NFOCK): 10 stored Fock matrices.
17824
Damping( 0%) Levelshifting(0.5) DIIS
17825
--------------- ------------------- ---------------
17826
dE on: start ASAP start
17827
dE off: 2 iters 30 iters 30 iters
17830
Screening Tolerance Information
17831
-------------------------------
17832
Density screening/tol_rho: 1.00D-10
17833
AO Gaussian exp screening on grid/accAOfunc: 14
17834
CD Gaussian exp screening on grid/accCDfunc: 20
17835
XC Gaussian exp screening on grid/accXCfunc: 20
17836
Schwarz screening/accCoul: 1.00D-08
17839
Superposition of Atomic Density Guess
17840
-------------------------------------
17842
Sum of atomic energies: -340.59105084
17844
Non-variational initial energy
17845
------------------------------
17847
Total energy = -340.302856
17848
1-e energy = -471.084403
17849
2-e energy = 130.781547
17853
Time after variat. SCF: 265.2
17854
Time prior to 1st pass: 265.2
17856
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
17857
Record size in doubles = 12289 No. of grid_pts per rec = 3070
17858
Max. records in memory = 20 Max. recs in file = 56134
17861
Memory utilization after 1st SCF pass:
17862
Heap Space remaining (MW): 12.86 12860840
17863
Stack Space remaining (MW): 13.11 13106944
17865
convergence iter energy DeltaE RMS-Dens Diis-err time
17866
---------------- ----- ----------------- --------- --------- --------- ------
17867
d= 0,ls=0.0,diis 1 -340.5595424350 -3.41D+02 1.83D-02 5.67D-02 266.5
17870
d= 0,ls=0.0,diis 2 -340.5852071799 -2.57D-02 5.36D-03 2.65D-03 267.8
17872
d= 0,ls=0.0,diis 3 -340.5870140480 -1.81D-03 1.10D-03 1.22D-04 269.1
17874
d= 0,ls=0.0,diis 4 -340.5871385388 -1.24D-04 5.74D-04 1.36D-05 270.4
17876
d= 0,ls=0.0,diis 5 -340.5871602549 -2.17D-05 4.11D-05 1.07D-07 271.7
17878
d= 0,ls=0.0,diis 6 -340.5871604590 -2.04D-07 1.89D-07 5.81D-12 273.0
17882
Total DFT energy = -340.587160458955
17883
One electron energy = -471.775077776568
17884
Coulomb energy = 153.757723243147
17885
Exchange-Corr. energy = -22.569805925534
17886
Nuclear repulsion energy = 0.000000000000
17888
Numeric. integr. density = 14.999999990994
17890
Total iterative time = 7.8s
17894
DFT Final Alpha Molecular Orbital Analysis
17895
------------------------------------------
17897
Vector 1 Occ=1.000000D+00 E=-8.000538D+01
17898
MO Center= 3.0D-18, -1.3D-18, -2.1D-18, r^2= 4.1D-03
17899
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17900
----- ------------ --------------- ----- ------------ ---------------
17903
Vector 2 Occ=1.000000D+00 E=-7.640168D+00
17904
MO Center= -2.3D-17, 7.0D-17, -1.2D-17, r^2= 8.7D-02
17905
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17906
----- ------------ --------------- ----- ------------ ---------------
17907
2 1.056122 1 P s 1 0.302855 1 P s
17909
Vector 3 Occ=1.000000D+00 E=-5.465404D+00
17910
MO Center= -4.8D-17, -4.2D-18, 7.2D-17, r^2= 8.2D-02
17911
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17912
----- ------------ --------------- ----- ------------ ---------------
17913
7 0.783859 1 P pz 6 -0.604335 1 P py
17915
Vector 4 Occ=1.000000D+00 E=-5.465404D+00
17916
MO Center= -7.5D-18, -3.9D-17, -6.8D-17, r^2= 8.2D-02
17917
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17918
----- ------------ --------------- ----- ------------ ---------------
17919
6 0.769378 1 P py 7 0.527908 1 P pz
17922
Vector 5 Occ=1.000000D+00 E=-5.465404D+00
17923
MO Center= 2.0D-17, -8.8D-17, -1.5D-17, r^2= 8.2D-02
17924
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17925
----- ------------ --------------- ----- ------------ ---------------
17926
5 0.922163 1 P px 7 0.326769 1 P pz
17929
Vector 6 Occ=1.000000D+00 E=-8.735088D-01
17930
MO Center= 5.7D-16, 1.2D-15, 5.7D-16, r^2= 1.2D+00
17931
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17932
----- ------------ --------------- ----- ------------ ---------------
17933
4 -0.485221 1 P s 3 0.463962 1 P s
17936
Vector 7 Occ=1.000000D+00 E=-4.205231D-01
17937
MO Center= -4.1D-16, 5.8D-16, 3.0D-17, r^2= 1.7D+00
17938
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17939
----- ------------ --------------- ----- ------------ ---------------
17940
8 0.733134 1 P px 10 0.297321 1 P pz
17941
11 -0.295261 1 P px 5 -0.247061 1 P px
17943
Vector 8 Occ=1.000000D+00 E=-4.205231D-01
17944
MO Center= 5.7D-16, -5.9D-16, -5.1D-16, r^2= 1.7D+00
17945
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17946
----- ------------ --------------- ----- ------------ ---------------
17947
9 0.570088 1 P py 10 0.554448 1 P pz
17948
12 -0.229596 1 P py 13 -0.223297 1 P pz
17949
6 -0.192116 1 P py 7 -0.186845 1 P pz
17951
Vector 9 Occ=1.000000D+00 E=-4.205231D-01
17952
MO Center= 3.1D-17, -2.1D-16, 3.3D-16, r^2= 1.7D+00
17953
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17954
----- ------------ --------------- ----- ------------ ---------------
17955
9 0.548530 1 P py 10 -0.499906 1 P pz
17956
8 0.308102 1 P px 12 -0.220914 1 P py
17957
13 0.201331 1 P pz 6 -0.184851 1 P py
17960
Vector 10 Occ=0.000000D+00 E= 3.744737D-01
17961
MO Center= 2.9D-15, 1.9D-16, 1.8D-16, r^2= 4.6D+00
17962
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17963
----- ------------ --------------- ----- ------------ ---------------
17964
11 1.249539 1 P px 8 1.090692 1 P px
17967
Vector 11 Occ=0.000000D+00 E= 3.744737D-01
17968
MO Center= -1.5D-16, 3.1D-15, -7.3D-16, r^2= 4.6D+00
17969
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17970
----- ------------ --------------- ----- ------------ ---------------
17971
12 1.213172 1 P py 9 1.058949 1 P py
17972
13 -0.299811 1 P pz 10 -0.261698 1 P pz
17975
Vector 12 Occ=0.000000D+00 E= 3.744737D-01
17976
MO Center= -4.8D-17, 1.3D-15, 5.2D-15, r^2= 4.6D+00
17977
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17978
----- ------------ --------------- ----- ------------ ---------------
17979
13 1.213623 1 P pz 10 1.059342 1 P pz
17980
12 0.299412 1 P py 9 0.261349 1 P py
17983
Vector 13 Occ=0.000000D+00 E= 4.616348D-01
17984
MO Center= -2.4D-15, -4.2D-15, -4.3D-15, r^2= 3.0D+00
17985
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17986
----- ------------ --------------- ----- ------------ ---------------
17987
4 1.828189 1 P s 3 1.387706 1 P s
17988
14 -0.190802 1 P dxx 17 -0.190802 1 P dyy
17989
19 -0.190802 1 P dzz
17991
Vector 14 Occ=0.000000D+00 E= 8.673023D-01
17992
MO Center= -1.9D-18, -1.3D-16, -3.3D-16, r^2= 8.9D-01
17993
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17994
----- ------------ --------------- ----- ------------ ---------------
17995
18 1.728139 1 P dyz
17997
Vector 15 Occ=0.000000D+00 E= 8.673023D-01
17998
MO Center= 2.9D-17, -4.2D-16, -2.2D-17, r^2= 8.9D-01
17999
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18000
----- ------------ --------------- ----- ------------ ---------------
18001
15 1.564884 1 P dxy 17 -0.403812 1 P dyy
18002
16 0.244231 1 P dxz 14 0.225814 1 P dxx
18003
19 0.177998 1 P dzz
18005
Vector 16 Occ=0.000000D+00 E= 8.673023D-01
18006
MO Center= 1.3D-16, -8.7D-17, -4.6D-16, r^2= 8.9D-01
18007
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18008
----- ------------ --------------- ----- ------------ ---------------
18009
16 1.609277 1 P dxz 17 0.359540 1 P dyy
18010
14 -0.225638 1 P dxx
18012
Vector 17 Occ=0.000000D+00 E= 8.673023D-01
18013
MO Center= -2.8D-16, -1.0D-16, -1.5D-16, r^2= 8.9D-01
18014
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18015
----- ------------ --------------- ----- ------------ ---------------
18016
17 0.838058 1 P dyy 15 0.741707 1 P dxy
18017
16 -0.579241 1 P dxz 14 -0.461012 1 P dxx
18018
19 -0.377047 1 P dzz
18020
Vector 18 Occ=0.000000D+00 E= 8.673023D-01
18021
MO Center= -3.5D-16, -1.3D-17, -3.9D-16, r^2= 8.9D-01
18022
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18023
----- ------------ --------------- ----- ------------ ---------------
18024
19 -0.899012 1 P dzz 14 0.827814 1 P dxx
18026
Vector 19 Occ=0.000000D+00 E= 3.714632D+00
18027
MO Center= -3.7D-17, 1.2D-17, -1.4D-17, r^2= 7.2D-01
18028
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18029
----- ------------ --------------- ----- ------------ ---------------
18030
3 5.928602 1 P s 14 2.585324 1 P dxx
18031
17 2.585324 1 P dyy 19 2.585324 1 P dzz
18032
2 0.626411 1 P s 1 0.202779 1 P s
18035
DFT Final Beta Molecular Orbital Analysis
18036
-----------------------------------------
18038
Vector 1 Occ=1.000000D+00 E=-7.998299D+01
18039
MO Center= 4.6D-19, -1.8D-18, -2.9D-18, r^2= 4.1D-03
18040
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18041
----- ------------ --------------- ----- ------------ ---------------
18044
Vector 2 Occ=1.000000D+00 E=-7.619693D+00
18045
MO Center= 1.1D-16, 7.3D-17, 2.2D-16, r^2= 8.7D-02
18046
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18047
----- ------------ --------------- ----- ------------ ---------------
18048
2 1.056203 1 P s 1 0.302655 1 P s
18050
Vector 3 Occ=1.000000D+00 E=-5.426386D+00
18051
MO Center= -1.0D-16, -1.3D-16, -6.6D-18, r^2= 8.2D-02
18052
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18053
----- ------------ --------------- ----- ------------ ---------------
18054
5 0.855236 1 P px 6 0.501706 1 P py
18056
Vector 4 Occ=1.000000D+00 E=-5.426386D+00
18057
MO Center= 6.7D-17, -3.8D-17, -1.5D-16, r^2= 8.2D-02
18058
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18059
----- ------------ --------------- ----- ------------ ---------------
18060
7 0.898464 1 P pz 5 -0.310828 1 P px
18063
Vector 5 Occ=1.000000D+00 E=-5.426386D+00
18064
MO Center= -2.9D-17, 6.2D-17, -5.8D-17, r^2= 8.2D-02
18065
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18066
----- ------------ --------------- ----- ------------ ---------------
18067
6 0.807553 1 P py 7 -0.419405 1 P pz
18070
Vector 6 Occ=1.000000D+00 E=-6.118236D-01
18071
MO Center= -2.0D-15, -2.0D-15, -1.9D-15, r^2= 1.2D+00
18072
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18073
----- ------------ --------------- ----- ------------ ---------------
18074
3 0.508371 1 P s 4 -0.473503 1 P s
18077
Vector 7 Occ=0.000000D+00 E= 2.425439D-02
18078
MO Center= 2.7D-16, -3.6D-16, 8.2D-17, r^2= 2.6D+00
18079
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18080
----- ------------ --------------- ----- ------------ ---------------
18081
11 -0.418010 1 P px 12 0.403488 1 P py
18082
8 0.380866 1 P px 9 -0.367635 1 P py
18084
Vector 8 Occ=0.000000D+00 E= 2.425439D-02
18085
MO Center= 1.5D-15, 2.1D-15, 1.9D-15, r^2= 2.6D+00
18086
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18087
----- ------------ --------------- ----- ------------ ---------------
18088
12 -0.395449 1 P py 9 0.360310 1 P py
18089
13 -0.340410 1 P pz 10 0.310162 1 P pz
18090
11 -0.282861 1 P px 8 0.257726 1 P px
18092
Vector 9 Occ=0.000000D+00 E= 2.425439D-02
18093
MO Center= 1.3D-16, -2.2D-16, -2.3D-16, r^2= 2.6D+00
18094
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18095
----- ------------ --------------- ----- ------------ ---------------
18096
13 -0.470803 1 P pz 10 0.428969 1 P pz
18097
11 0.312293 1 P px 8 -0.284543 1 P px
18098
12 0.181897 1 P py 9 -0.165733 1 P py
18101
Vector 10 Occ=0.000000D+00 E= 4.337300D-01
18102
MO Center= 6.4D-17, -4.9D-17, -1.6D-17, r^2= 3.8D+00
18103
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18104
----- ------------ --------------- ----- ------------ ---------------
18105
8 1.241885 1 P px 11 1.146230 1 P px
18108
Vector 11 Occ=0.000000D+00 E= 4.337300D-01
18109
MO Center= 2.0D-16, 1.6D-15, 9.1D-16, r^2= 3.8D+00
18110
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18111
----- ------------ --------------- ----- ------------ ---------------
18112
9 1.108001 1 P py 12 1.022658 1 P py
18113
10 0.561277 1 P pz 13 0.518045 1 P pz
18116
Vector 12 Occ=0.000000D+00 E= 4.337300D-01
18117
MO Center= 1.4D-17, -1.4D-16, 3.2D-16, r^2= 3.8D+00
18118
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18119
----- ------------ --------------- ----- ------------ ---------------
18120
10 1.108599 1 P pz 13 1.023209 1 P pz
18121
9 -0.560906 1 P py 12 -0.517703 1 P py
18124
Vector 13 Occ=0.000000D+00 E= 5.250559D-01
18125
MO Center= -2.6D-16, -1.3D-15, -1.0D-15, r^2= 3.0D+00
18126
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18127
----- ------------ --------------- ----- ------------ ---------------
18128
4 1.831215 1 P s 3 1.379862 1 P s
18129
14 -0.192506 1 P dxx 17 -0.192506 1 P dyy
18130
19 -0.192506 1 P dzz
18132
Vector 14 Occ=0.000000D+00 E= 9.928933D-01
18133
MO Center= 2.7D-16, 2.1D-16, -7.6D-17, r^2= 8.9D-01
18134
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18135
----- ------------ --------------- ----- ------------ ---------------
18136
15 1.615433 1 P dxy 18 -0.607539 1 P dyz
18138
Vector 15 Occ=0.000000D+00 E= 9.928933D-01
18139
MO Center= -2.8D-16, 4.4D-16, 2.5D-16, r^2= 8.9D-01
18140
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18141
----- ------------ --------------- ----- ------------ ---------------
18142
18 1.412771 1 P dyz 16 -0.894313 1 P dxz
18143
15 0.451255 1 P dxy
18145
Vector 16 Occ=0.000000D+00 E= 9.928933D-01
18146
MO Center= -2.8D-16, -9.8D-17, 5.7D-17, r^2= 8.9D-01
18147
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18148
----- ------------ --------------- ----- ------------ ---------------
18149
16 1.475893 1 P dxz 18 0.796301 1 P dyz
18150
15 0.430494 1 P dxy
18152
Vector 17 Occ=0.000000D+00 E= 9.928933D-01
18153
MO Center= 9.2D-18, 5.8D-16, -1.0D-17, r^2= 8.9D-01
18154
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18155
----- ------------ --------------- ----- ------------ ---------------
18156
17 0.889934 1 P dyy 19 -0.839715 1 P dzz
18158
Vector 18 Occ=0.000000D+00 E= 9.928933D-01
18159
MO Center= 9.0D-17, -1.5D-16, 3.0D-17, r^2= 8.9D-01
18160
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18161
----- ------------ --------------- ----- ------------ ---------------
18162
14 0.998292 1 P dxx 19 -0.542411 1 P dzz
18163
17 -0.455882 1 P dyy
18165
Vector 19 Occ=0.000000D+00 E= 3.743418D+00
18166
MO Center= -1.4D-18, 2.2D-17, -2.4D-17, r^2= 7.2D-01
18167
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18168
----- ------------ --------------- ----- ------------ ---------------
18169
3 5.926911 1 P s 14 2.585576 1 P dxx
18170
17 2.585576 1 P dyy 19 2.585576 1 P dzz
18171
2 0.625586 1 P s 1 0.202600 1 P s
18174
alpha - beta orbital overlaps
18175
-----------------------------
18178
alpha 1 2 3 4 5 6 7 8 9 10
18179
beta 1 2 5 4 3 6 7 8 9 10
18180
overlap 1.000 1.000 0.759 0.823 0.934 1.000 0.816 0.780 0.882 0.973
18183
alpha 11 12 13 14 15 16 17 18 19
18184
beta 11 12 13 15 14 16 17 18 19
18185
overlap 0.737 0.739 1.000 0.779 0.830 0.761 0.717 0.854 1.000
18187
--------------------------
18188
Expectation value of S2:
18189
--------------------------
18190
<S2> = 3.7501 (Exact = 3.7500)
18193
Task times cpu: 7.9s wall: 7.9s
18196
NWChem Input Module
18197
-------------------
18200
xc_inp: hfexch multiplicative factor not found.
18201
Bc95 uses PW91LDA as defaults.These defaults cannot be changed
18207
int_init: cando_txs set to always be F
18208
Caching 1-el integrals
18210
General Information
18211
-------------------
18212
SCF calculation type: DFT
18213
Wavefunction type: spin polarized.
18215
No. of electrons : 15
18216
Alpha electrons : 9
18219
Spin multiplicity: 4
18220
Use of symmetry is: off; symmetry adaption is: off
18221
Maximum number of iterations: 30
18222
AO basis - number of functions: 19
18223
number of shells: 8
18224
Convergence on energy requested: 1.00D-06
18225
Convergence on density requested: 1.00D-05
18226
Convergence on gradient requested: 5.00D-04
18230
Hartree-Fock (Exact) Exchange 1.000
18231
B95 Correlation Potential 1.000 non-local
18235
Grid used for XC integration: medium
18236
Radial quadrature: Mura-Knowles
18237
Angular quadrature: Lebedev.
18238
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
18239
--- ---------- --------- --------- ---------
18241
Grid pruning is: on
18242
Number of quadrature shells: 88
18243
Spatial weights used: Erf1
18245
Convergence Information
18246
-----------------------
18247
Convergence aids based upon iterative change in
18248
total energy or number of iterations.
18249
Levelshifting, if invoked, occurs when the
18250
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
18251
DIIS, if invoked, will attempt to extrapolate
18252
using up to (NFOCK): 10 stored Fock matrices.
18254
Damping( 0%) Levelshifting(0.5) DIIS
18255
--------------- ------------------- ---------------
18256
dE on: start ASAP start
18257
dE off: 2 iters 30 iters 30 iters
18260
Screening Tolerance Information
18261
-------------------------------
18262
Density screening/tol_rho: 1.00D-10
18263
AO Gaussian exp screening on grid/accAOfunc: 14
18264
CD Gaussian exp screening on grid/accCDfunc: 20
18265
XC Gaussian exp screening on grid/accXCfunc: 20
18266
Schwarz screening/accCoul: 1.00D-08
18269
Superposition of Atomic Density Guess
18270
-------------------------------------
18272
Sum of atomic energies: -340.59105084
18274
Non-variational initial energy
18275
------------------------------
18277
Total energy = -340.302856
18278
1-e energy = -471.084403
18279
2-e energy = 130.781547
18283
Time after variat. SCF: 273.1
18284
Time prior to 1st pass: 273.1
18286
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
18287
Record size in doubles = 12289 No. of grid_pts per rec = 3070
18288
Max. records in memory = 20 Max. recs in file = 56134
18291
Memory utilization after 1st SCF pass:
18292
Heap Space remaining (MW): 12.86 12860840
18293
Stack Space remaining (MW): 13.11 13106944
18295
convergence iter energy DeltaE RMS-Dens Diis-err time
18296
---------------- ----- ----------------- --------- --------- --------- ------
18297
d= 0,ls=0.0,diis 1 -341.2332773467 -3.41D+02 1.77D-02 2.89D-02 274.4
18300
d= 0,ls=0.0,diis 2 -341.2535308023 -2.03D-02 3.19D-03 1.01D-03 275.8
18302
d= 0,ls=0.0,diis 3 -341.2545428558 -1.01D-03 9.55D-04 7.36D-05 277.1
18304
d= 0,ls=0.0,diis 4 -341.2546828204 -1.40D-04 5.61D-04 9.32D-06 278.4
18306
d= 0,ls=0.0,diis 5 -341.2547098001 -2.70D-05 4.41D-05 1.23D-07 279.8
18308
d= 0,ls=0.0,diis 6 -341.2547098846 -8.45D-08 2.63D-06 6.35D-10 281.2
18312
Total DFT energy = -341.254709884585
18313
One electron energy = -471.658253582661
18314
Coulomb energy = 153.611404924465
18315
Exchange-Corr. energy = -23.207861226388
18316
Nuclear repulsion energy = 0.000000000000
18318
Numeric. integr. density = 14.999999990378
18320
Total iterative time = 8.1s
18324
DFT Final Alpha Molecular Orbital Analysis
18325
------------------------------------------
18327
Vector 1 Occ=1.000000D+00 E=-7.999043D+01
18328
MO Center= 7.5D-16, 1.2D-18, 2.1D-18, r^2= 4.1D-03
18329
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18330
----- ------------ --------------- ----- ------------ ---------------
18333
Vector 2 Occ=1.000000D+00 E=-7.548980D+00
18334
MO Center= 8.4D-13, 3.3D-17, -1.6D-16, r^2= 8.9D-02
18335
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18336
----- ------------ --------------- ----- ------------ ---------------
18337
2 1.050983 1 P s 1 0.300755 1 P s
18339
Vector 3 Occ=1.000000D+00 E=-5.455088D+00
18340
MO Center= -7.8D-13, -6.8D-16, -4.9D-16, r^2= 8.2D-02
18341
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18342
----- ------------ --------------- ----- ------------ ---------------
18345
Vector 4 Occ=1.000000D+00 E=-5.455088D+00
18346
MO Center= 2.4D-14, 4.4D-16, 7.6D-16, r^2= 8.2D-02
18347
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18348
----- ------------ --------------- ----- ------------ ---------------
18349
7 0.873671 1 P pz 6 0.483858 1 P py
18351
Vector 5 Occ=1.000000D+00 E=-5.455088D+00
18352
MO Center= 2.4D-14, 2.2D-16, -1.4D-16, r^2= 8.2D-02
18353
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18354
----- ------------ --------------- ----- ------------ ---------------
18355
6 0.873671 1 P py 7 -0.483859 1 P pz
18357
Vector 6 Occ=1.000000D+00 E=-8.481535D-01
18358
MO Center= 3.5D-11, -4.8D-17, 2.3D-16, r^2= 1.2D+00
18359
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18360
----- ------------ --------------- ----- ------------ ---------------
18361
3 0.569919 1 P s 4 -0.451609 1 P s
18364
Vector 7 Occ=1.000000D+00 E=-4.062449D-01
18365
MO Center= -2.8D-11, -2.0D-17, -9.9D-17, r^2= 1.8D+00
18366
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18367
----- ------------ --------------- ----- ------------ ---------------
18368
8 0.794440 1 P px 11 -0.334026 1 P px
18371
Vector 8 Occ=1.000000D+00 E=-4.062449D-01
18372
MO Center= 7.7D-12, 4.5D-16, -4.8D-17, r^2= 1.8D+00
18373
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18374
----- ------------ --------------- ----- ------------ ---------------
18375
9 0.692888 1 P py 10 -0.388640 1 P pz
18376
12 -0.291328 1 P py 6 -0.236293 1 P py
18379
Vector 9 Occ=1.000000D+00 E=-4.062449D-01
18380
MO Center= 7.7D-12, 2.7D-17, 6.6D-17, r^2= 1.8D+00
18381
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18382
----- ------------ --------------- ----- ------------ ---------------
18383
10 0.692888 1 P pz 9 0.388640 1 P py
18384
13 -0.291328 1 P pz 7 -0.236293 1 P pz
18385
12 -0.163406 1 P py
18387
Vector 10 Occ=0.000000D+00 E= 3.381054D-01
18388
MO Center= 1.7D-10, 1.3D-15, 1.3D-15, r^2= 4.6D+00
18389
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18390
----- ------------ --------------- ----- ------------ ---------------
18391
11 1.247409 1 P px 8 1.097873 1 P px
18394
Vector 11 Occ=0.000000D+00 E= 3.381054D-01
18395
MO Center= 2.8D-12, -2.4D-15, -7.4D-17, r^2= 4.6D+00
18396
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18397
----- ------------ --------------- ----- ------------ ---------------
18398
12 1.247169 1 P py 9 1.097662 1 P py
18401
Vector 12 Occ=0.000000D+00 E= 3.381054D-01
18402
MO Center= 2.8D-12, -3.2D-17, -3.4D-16, r^2= 4.6D+00
18403
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18404
----- ------------ --------------- ----- ------------ ---------------
18405
13 1.247169 1 P pz 10 1.097662 1 P pz
18408
Vector 13 Occ=0.000000D+00 E= 3.953074D-01
18409
MO Center= -1.6D-10, 1.2D-15, -1.2D-15, r^2= 3.0D+00
18410
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18411
----- ------------ --------------- ----- ------------ ---------------
18412
4 1.836917 1 P s 3 1.447984 1 P s
18413
14 -0.159464 1 P dxx 17 -0.159464 1 P dyy
18414
19 -0.159464 1 P dzz
18416
Vector 14 Occ=0.000000D+00 E= 8.136868D-01
18417
MO Center= -1.4D-11, 2.5D-16, 4.9D-16, r^2= 8.9D-01
18418
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18419
----- ------------ --------------- ----- ------------ ---------------
18420
14 1.000000 1 P dxx 17 -0.499999 1 P dyy
18421
19 -0.500001 1 P dzz
18423
Vector 15 Occ=0.000000D+00 E= 8.136868D-01
18424
MO Center= -1.1D-11, 1.2D-15, -2.5D-16, r^2= 8.9D-01
18425
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18426
----- ------------ --------------- ----- ------------ ---------------
18427
15 1.686531 1 P dxy 16 0.394480 1 P dxz
18429
Vector 16 Occ=0.000000D+00 E= 8.136868D-01
18430
MO Center= -1.1D-11, 2.9D-15, 1.9D-15, r^2= 8.9D-01
18431
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18432
----- ------------ --------------- ----- ------------ ---------------
18433
16 1.686530 1 P dxz 15 -0.394480 1 P dxy
18435
Vector 17 Occ=0.000000D+00 E= 8.136868D-01
18436
MO Center= -5.4D-19, -2.3D-15, 8.4D-16, r^2= 8.9D-01
18437
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18438
----- ------------ --------------- ----- ------------ ---------------
18439
18 1.731943 1 P dyz
18441
Vector 18 Occ=0.000000D+00 E= 8.136868D-01
18442
MO Center= -8.2D-19, -1.7D-15, -2.3D-15, r^2= 8.9D-01
18443
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18444
----- ------------ --------------- ----- ------------ ---------------
18445
17 0.865972 1 P dyy 19 -0.865971 1 P dzz
18447
Vector 19 Occ=0.000000D+00 E= 3.539217D+00
18448
MO Center= -6.3D-15, 5.6D-18, -1.0D-17, r^2= 7.4D-01
18449
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18450
----- ------------ --------------- ----- ------------ ---------------
18451
3 5.905663 1 P s 14 2.588255 1 P dxx
18452
17 2.588255 1 P dyy 19 2.588255 1 P dzz
18453
2 0.626719 1 P s 1 0.202303 1 P s
18456
DFT Final Beta Molecular Orbital Analysis
18457
-----------------------------------------
18459
Vector 1 Occ=1.000000D+00 E=-7.996844D+01
18460
MO Center= 6.6D-16, 1.1D-18, -1.6D-18, r^2= 4.1D-03
18461
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18462
----- ------------ --------------- ----- ------------ ---------------
18465
Vector 2 Occ=1.000000D+00 E=-7.528492D+00
18466
MO Center= 3.4D-13, -1.3D-17, 1.8D-16, r^2= 8.8D-02
18467
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18468
----- ------------ --------------- ----- ------------ ---------------
18469
2 1.050943 1 P s 1 0.300513 1 P s
18471
Vector 3 Occ=1.000000D+00 E=-5.416164D+00
18472
MO Center= 7.0D-15, -3.5D-16, -5.9D-17, r^2= 8.2D-02
18473
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18474
----- ------------ --------------- ----- ------------ ---------------
18475
6 0.985326 1 P py 7 0.158015 1 P pz
18477
Vector 4 Occ=1.000000D+00 E=-5.416164D+00
18478
MO Center= 7.0D-15, -2.0D-17, -1.2D-16, r^2= 8.2D-02
18479
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18480
----- ------------ --------------- ----- ------------ ---------------
18481
7 0.985326 1 P pz 6 -0.158015 1 P py
18483
Vector 5 Occ=1.000000D+00 E=-5.416164D+00
18484
MO Center= -2.7D-13, 3.7D-16, 2.4D-17, r^2= 8.2D-02
18485
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18486
----- ------------ --------------- ----- ------------ ---------------
18489
Vector 6 Occ=1.000000D+00 E=-6.063617D-01
18490
MO Center= -5.5D-11, -3.0D-17, -1.7D-16, r^2= 1.2D+00
18491
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18492
----- ------------ --------------- ----- ------------ ---------------
18493
3 0.573599 1 P s 4 -0.490827 1 P s
18496
Vector 7 Occ=0.000000D+00 E= 2.445329D-03
18497
MO Center= -4.1D-14, 9.4D-17, 6.8D-17, r^2= 2.7D+00
18498
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18499
----- ------------ --------------- ----- ------------ ---------------
18500
12 0.561312 1 P py 9 -0.429819 1 P py
18501
13 0.306739 1 P pz 10 -0.234882 1 P pz
18504
Vector 8 Occ=0.000000D+00 E= 2.445329D-03
18505
MO Center= -4.1D-14, -8.4D-17, 1.2D-16, r^2= 2.7D+00
18506
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18507
----- ------------ --------------- ----- ------------ ---------------
18508
13 0.561312 1 P pz 10 -0.429819 1 P pz
18509
12 -0.306739 1 P py 9 0.234882 1 P py
18512
Vector 9 Occ=0.000000D+00 E= 2.445329D-03
18513
MO Center= 7.1D-11, 7.3D-17, 9.5D-18, r^2= 2.7D+00
18514
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18515
----- ------------ --------------- ----- ------------ ---------------
18516
11 0.639656 1 P px 8 -0.489810 1 P px
18519
Vector 10 Occ=0.000000D+00 E= 4.118663D-01
18520
MO Center= 3.1D-13, 2.3D-15, 2.9D-16, r^2= 3.6D+00
18521
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18522
----- ------------ --------------- ----- ------------ ---------------
18523
9 1.259910 1 P py 12 1.118588 1 P py
18526
Vector 11 Occ=0.000000D+00 E= 4.118663D-01
18527
MO Center= 3.1D-13, -3.0D-17, -1.2D-15, r^2= 3.6D+00
18528
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18529
----- ------------ --------------- ----- ------------ ---------------
18530
10 1.259910 1 P pz 13 1.118588 1 P pz
18533
Vector 12 Occ=0.000000D+00 E= 4.118663D-01
18534
MO Center= -8.0D-11, -5.4D-15, 8.1D-16, r^2= 3.6D+00
18535
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18536
----- ------------ --------------- ----- ------------ ---------------
18537
8 1.263534 1 P px 11 1.121805 1 P px
18540
Vector 13 Occ=0.000000D+00 E= 4.310255D-01
18541
MO Center= 6.4D-11, 3.1D-15, 1.8D-16, r^2= 3.0D+00
18542
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18543
----- ------------ --------------- ----- ------------ ---------------
18544
4 1.826753 1 P s 3 1.425722 1 P s
18545
14 -0.175104 1 P dxx 17 -0.175104 1 P dyy
18546
19 -0.175104 1 P dzz
18548
Vector 14 Occ=0.000000D+00 E= 9.390267D-01
18549
MO Center= -3.9D-20, 1.8D-16, -1.7D-16, r^2= 8.9D-01
18550
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18551
----- ------------ --------------- ----- ------------ ---------------
18552
18 1.732042 1 P dyz
18554
Vector 15 Occ=0.000000D+00 E= 9.390267D-01
18555
MO Center= -9.4D-21, 4.7D-16, 4.2D-16, r^2= 8.9D-01
18556
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18557
----- ------------ --------------- ----- ------------ ---------------
18558
17 0.866097 1 P dyy 19 -0.865946 1 P dzz
18560
Vector 16 Occ=0.000000D+00 E= 9.390267D-01
18561
MO Center= -2.7D-13, 1.4D-16, -8.5D-17, r^2= 8.9D-01
18562
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18563
----- ------------ --------------- ----- ------------ ---------------
18564
15 1.653458 1 P dxy 16 -0.515827 1 P dxz
18566
Vector 17 Occ=0.000000D+00 E= 9.390267D-01
18567
MO Center= -2.7D-13, -1.4D-16, -2.7D-16, r^2= 8.9D-01
18568
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18569
----- ------------ --------------- ----- ------------ ---------------
18570
16 1.653457 1 P dxz 15 0.515827 1 P dxy
18572
Vector 18 Occ=0.000000D+00 E= 9.390267D-01
18573
MO Center= -3.7D-13, -6.0D-17, 1.5D-16, r^2= 8.9D-01
18574
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18575
----- ------------ --------------- ----- ------------ ---------------
18576
14 1.000000 1 P dxx 17 -0.499869 1 P dyy
18577
19 -0.500131 1 P dzz
18579
Vector 19 Occ=0.000000D+00 E= 3.585508D+00
18580
MO Center= -3.6D-13, 1.2D-18, 1.8D-18, r^2= 7.3D-01
18581
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18582
----- ------------ --------------- ----- ------------ ---------------
18583
3 5.910813 1 P s 14 2.587459 1 P dxx
18584
17 2.587459 1 P dyy 19 2.587459 1 P dzz
18585
2 0.626103 1 P s 1 0.202506 1 P s
18588
alpha - beta orbital overlaps
18589
-----------------------------
18592
alpha 1 2 3 4 5 6 7 8 9 10
18593
beta 1 2 5 4 3 6 9 8 7 12
18594
overlap 1.000 1.000 1.000 0.787 0.787 1.000 0.967 0.820 0.820 0.967
18597
alpha 11 12 13 14 15 16 17 18 19
18598
beta 10 11 13 18 16 17 14 15 19
18599
overlap 0.963 0.963 1.000 1.000 0.862 0.862 1.000 1.000 1.000
18601
--------------------------
18602
Expectation value of S2:
18603
--------------------------
18604
<S2> = 3.7505 (Exact = 3.7500)
18607
Task times cpu: 8.2s wall: 8.3s
18610
NWChem Input Module
18611
-------------------
18614
xc_inp: hfexch multiplicative factor not found.
18615
cpw6b95 uses PW91LDA as defaults.These defaults cannot be changed
18621
int_init: cando_txs set to always be F
18622
Caching 1-el integrals
18624
General Information
18625
-------------------
18626
SCF calculation type: DFT
18627
Wavefunction type: spin polarized.
18629
No. of electrons : 15
18630
Alpha electrons : 9
18633
Spin multiplicity: 4
18634
Use of symmetry is: off; symmetry adaption is: off
18635
Maximum number of iterations: 30
18636
AO basis - number of functions: 19
18637
number of shells: 8
18638
Convergence on energy requested: 1.00D-06
18639
Convergence on density requested: 1.00D-05
18640
Convergence on gradient requested: 5.00D-04
18644
Hartree-Fock (Exact) Exchange 1.000
18645
PW6B95 Correlation Potential 1.000 non-local
18649
Grid used for XC integration: medium
18650
Radial quadrature: Mura-Knowles
18651
Angular quadrature: Lebedev.
18652
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
18653
--- ---------- --------- --------- ---------
18655
Grid pruning is: on
18656
Number of quadrature shells: 88
18657
Spatial weights used: Erf1
18659
Convergence Information
18660
-----------------------
18661
Convergence aids based upon iterative change in
18662
total energy or number of iterations.
18663
Levelshifting, if invoked, occurs when the
18664
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
18665
DIIS, if invoked, will attempt to extrapolate
18666
using up to (NFOCK): 10 stored Fock matrices.
18668
Damping( 0%) Levelshifting(0.5) DIIS
18669
--------------- ------------------- ---------------
18670
dE on: start ASAP start
18671
dE off: 2 iters 30 iters 30 iters
18674
Screening Tolerance Information
18675
-------------------------------
18676
Density screening/tol_rho: 1.00D-10
18677
AO Gaussian exp screening on grid/accAOfunc: 14
18678
CD Gaussian exp screening on grid/accCDfunc: 20
18679
XC Gaussian exp screening on grid/accXCfunc: 20
18680
Schwarz screening/accCoul: 1.00D-08
18683
Superposition of Atomic Density Guess
18684
-------------------------------------
18686
Sum of atomic energies: -340.59105084
18688
Non-variational initial energy
18689
------------------------------
18691
Total energy = -340.302856
18692
1-e energy = -471.084403
18693
2-e energy = 130.781547
18697
Time after variat. SCF: 281.3
18698
Time prior to 1st pass: 281.3
18700
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
18701
Record size in doubles = 12289 No. of grid_pts per rec = 3070
18702
Max. records in memory = 20 Max. recs in file = 56134
18705
Memory utilization after 1st SCF pass:
18706
Heap Space remaining (MW): 12.86 12860840
18707
Stack Space remaining (MW): 13.11 13106944
18709
convergence iter energy DeltaE RMS-Dens Diis-err time
18710
---------------- ----- ----------------- --------- --------- --------- ------
18711
d= 0,ls=0.0,diis 1 -341.2470369865 -3.41D+02 1.77D-02 2.89D-02 282.7
18714
d= 0,ls=0.0,diis 2 -341.2673539556 -2.03D-02 3.19D-03 1.00D-03 284.0
18716
d= 0,ls=0.0,diis 3 -341.2683720255 -1.02D-03 9.59D-04 7.41D-05 285.3
18718
d= 0,ls=0.0,diis 4 -341.2685122596 -1.40D-04 5.61D-04 9.33D-06 286.6
18720
d= 0,ls=0.0,diis 5 -341.2685389417 -2.67D-05 4.34D-05 1.20D-07 288.0
18722
d= 0,ls=0.0,diis 6 -341.2685390219 -8.03D-08 2.58D-06 6.12D-10 289.3
18726
Total DFT energy = -341.268539021936
18727
One electron energy = -471.660863047913
18728
Coulomb energy = 153.614179343741
18729
Exchange-Corr. energy = -23.221855317764
18730
Nuclear repulsion energy = 0.000000000000
18732
Numeric. integr. density = 14.999999990392
18734
Total iterative time = 8.0s
18738
DFT Final Alpha Molecular Orbital Analysis
18739
------------------------------------------
18741
Vector 1 Occ=1.000000D+00 E=-7.999159D+01
18742
MO Center= 7.0D-16, -2.2D-18, -3.1D-18, r^2= 4.1D-03
18743
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18744
----- ------------ --------------- ----- ------------ ---------------
18747
Vector 2 Occ=1.000000D+00 E=-7.549159D+00
18748
MO Center= 7.9D-13, -1.7D-17, 6.5D-17, r^2= 8.9D-02
18749
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18750
----- ------------ --------------- ----- ------------ ---------------
18751
2 1.050966 1 P s 1 0.300746 1 P s
18753
Vector 3 Occ=1.000000D+00 E=-5.455519D+00
18754
MO Center= -7.3D-13, -9.7D-16, -3.4D-16, r^2= 8.2D-02
18755
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18756
----- ------------ --------------- ----- ------------ ---------------
18759
Vector 4 Occ=1.000000D+00 E=-5.455519D+00
18760
MO Center= 2.2D-14, 8.4D-16, 5.5D-16, r^2= 8.2D-02
18761
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18762
----- ------------ --------------- ----- ------------ ---------------
18763
6 0.845869 1 P py 7 0.530962 1 P pz
18765
Vector 5 Occ=1.000000D+00 E=-5.455519D+00
18766
MO Center= 2.2D-14, 1.4D-16, -2.3D-16, r^2= 8.2D-02
18767
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18768
----- ------------ --------------- ----- ------------ ---------------
18769
7 0.845870 1 P pz 6 -0.530962 1 P py
18771
Vector 6 Occ=1.000000D+00 E=-8.483971D-01
18772
MO Center= 3.2D-11, -1.9D-17, -8.0D-17, r^2= 1.2D+00
18773
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18774
----- ------------ --------------- ----- ------------ ---------------
18775
3 0.571001 1 P s 4 -0.451269 1 P s
18778
Vector 7 Occ=1.000000D+00 E=-4.065057D-01
18779
MO Center= -2.7D-11, 3.7D-16, 1.3D-16, r^2= 1.8D+00
18780
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18781
----- ------------ --------------- ----- ------------ ---------------
18782
8 0.794641 1 P px 11 -0.333798 1 P px
18785
Vector 8 Occ=1.000000D+00 E=-4.065057D-01
18786
MO Center= 7.3D-12, 1.6D-16, -6.0D-18, r^2= 1.8D+00
18787
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18788
----- ------------ --------------- ----- ------------ ---------------
18789
10 0.769340 1 P pz 13 -0.323170 1 P pz
18790
7 -0.262348 1 P pz 9 0.198921 1 P py
18792
Vector 9 Occ=1.000000D+00 E=-4.065057D-01
18793
MO Center= 7.3D-12, -4.2D-16, 3.1D-17, r^2= 1.8D+00
18794
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18795
----- ------------ --------------- ----- ------------ ---------------
18796
9 0.769340 1 P py 12 -0.323170 1 P py
18797
6 -0.262348 1 P py 10 -0.198921 1 P pz
18799
Vector 10 Occ=0.000000D+00 E= 3.377096D-01
18800
MO Center= 1.6D-10, -1.7D-16, -6.7D-16, r^2= 4.6D+00
18801
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18802
----- ------------ --------------- ----- ------------ ---------------
18803
11 1.247470 1 P px 8 1.097728 1 P px
18806
Vector 11 Occ=0.000000D+00 E= 3.377096D-01
18807
MO Center= 2.6D-12, 6.2D-17, -2.3D-17, r^2= 4.6D+00
18808
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18809
----- ------------ --------------- ----- ------------ ---------------
18810
12 1.086749 1 P py 9 0.956299 1 P py
18811
13 0.612502 1 P pz 10 0.538980 1 P pz
18814
Vector 12 Occ=0.000000D+00 E= 3.377096D-01
18815
MO Center= 2.6D-12, -5.6D-16, 1.1D-15, r^2= 4.6D+00
18816
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18817
----- ------------ --------------- ----- ------------ ---------------
18818
13 1.086749 1 P pz 10 0.956299 1 P pz
18819
12 -0.612502 1 P py 9 -0.538980 1 P py
18822
Vector 13 Occ=0.000000D+00 E= 3.947111D-01
18823
MO Center= -1.5D-10, 5.9D-16, -6.4D-16, r^2= 3.0D+00
18824
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18825
----- ------------ --------------- ----- ------------ ---------------
18826
4 1.837001 1 P s 3 1.448467 1 P s
18827
14 -0.159200 1 P dxx 17 -0.159200 1 P dyy
18828
19 -0.159200 1 P dzz
18830
Vector 14 Occ=0.000000D+00 E= 8.131639D-01
18831
MO Center= -1.3D-11, -6.3D-18, 9.7D-16, r^2= 8.9D-01
18832
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18833
----- ------------ --------------- ----- ------------ ---------------
18834
14 1.000000 1 P dxx 17 -0.500015 1 P dyy
18835
19 -0.499985 1 P dzz
18837
Vector 15 Occ=0.000000D+00 E= 8.131639D-01
18838
MO Center= -9.9D-12, 3.7D-16, -1.7D-15, r^2= 8.9D-01
18839
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18840
----- ------------ --------------- ----- ------------ ---------------
18841
16 1.719489 1 P dxz 15 0.208220 1 P dxy
18843
Vector 16 Occ=0.000000D+00 E= 8.131639D-01
18844
MO Center= -9.9D-12, 7.6D-16, 1.2D-16, r^2= 8.9D-01
18845
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18846
----- ------------ --------------- ----- ------------ ---------------
18847
15 1.719490 1 P dxy 16 -0.208220 1 P dxz
18849
Vector 17 Occ=0.000000D+00 E= 8.131639D-01
18850
MO Center= -2.0D-20, 4.5D-17, 1.7D-16, r^2= 8.9D-01
18851
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18852
----- ------------ --------------- ----- ------------ ---------------
18853
18 1.720261 1 P dyz
18855
Vector 18 Occ=0.000000D+00 E= 8.131639D-01
18856
MO Center= -1.5D-19, -4.9D-16, 1.1D-15, r^2= 8.9D-01
18857
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18858
----- ------------ --------------- ----- ------------ ---------------
18859
17 0.860119 1 P dyy 19 -0.860142 1 P dzz
18860
18 0.201751 1 P dyz
18862
Vector 19 Occ=0.000000D+00 E= 3.537570D+00
18863
MO Center= -1.8D-15, -2.9D-18, 8.7D-19, r^2= 7.4D-01
18864
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18865
----- ------------ --------------- ----- ------------ ---------------
18866
3 5.905443 1 P s 14 2.588276 1 P dxx
18867
17 2.588276 1 P dyy 19 2.588276 1 P dzz
18868
2 0.626692 1 P s 1 0.202290 1 P s
18871
DFT Final Beta Molecular Orbital Analysis
18872
-----------------------------------------
18874
Vector 1 Occ=1.000000D+00 E=-7.996959D+01
18875
MO Center= 6.1D-16, -3.6D-18, -2.9D-18, r^2= 4.1D-03
18876
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18877
----- ------------ --------------- ----- ------------ ---------------
18880
Vector 2 Occ=1.000000D+00 E=-7.528701D+00
18881
MO Center= 3.2D-13, -1.4D-16, 5.1D-17, r^2= 8.8D-02
18882
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18883
----- ------------ --------------- ----- ------------ ---------------
18884
2 1.050919 1 P s 1 0.300502 1 P s
18886
Vector 3 Occ=1.000000D+00 E=-5.416624D+00
18887
MO Center= 6.4D-15, 6.5D-17, -4.3D-16, r^2= 8.2D-02
18888
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18889
----- ------------ --------------- ----- ------------ ---------------
18890
7 0.979791 1 P pz 6 -0.189290 1 P py
18892
Vector 4 Occ=1.000000D+00 E=-5.416624D+00
18893
MO Center= 6.4D-15, 1.4D-16, -2.8D-17, r^2= 8.2D-02
18894
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18895
----- ------------ --------------- ----- ------------ ---------------
18896
6 0.979792 1 P py 7 0.189291 1 P pz
18898
Vector 5 Occ=1.000000D+00 E=-5.416624D+00
18899
MO Center= -2.4D-13, -1.2D-16, 3.5D-16, r^2= 8.2D-02
18900
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18901
----- ------------ --------------- ----- ------------ ---------------
18904
Vector 6 Occ=1.000000D+00 E=-6.068876D-01
18905
MO Center= -5.2D-11, -1.1D-17, -1.8D-16, r^2= 1.2D+00
18906
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18907
----- ------------ --------------- ----- ------------ ---------------
18908
3 0.574134 1 P s 4 -0.491352 1 P s
18911
Vector 7 Occ=0.000000D+00 E= 1.357905D-03
18912
MO Center= -6.6D-14, 4.2D-17, 2.3D-16, r^2= 2.7D+00
18913
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18914
----- ------------ --------------- ----- ------------ ---------------
18915
13 0.615424 1 P pz 10 -0.467811 1 P pz
18916
7 0.187954 1 P pz 12 0.181225 1 P py
18918
Vector 8 Occ=0.000000D+00 E= 1.357905D-03
18919
MO Center= -6.6D-14, 1.2D-16, -4.5D-17, r^2= 2.7D+00
18920
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18921
----- ------------ --------------- ----- ------------ ---------------
18922
12 0.615424 1 P py 9 -0.467811 1 P py
18923
6 0.187954 1 P py 13 -0.181225 1 P pz
18925
Vector 9 Occ=0.000000D+00 E= 1.357905D-03
18926
MO Center= 6.7D-11, -1.5D-16, -5.0D-17, r^2= 2.7D+00
18927
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18928
----- ------------ --------------- ----- ------------ ---------------
18929
11 0.641552 1 P px 8 -0.487672 1 P px
18932
Vector 10 Occ=0.000000D+00 E= 4.104227D-01
18933
MO Center= 2.4D-13, 4.8D-16, -3.2D-15, r^2= 3.6D+00
18934
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18935
----- ------------ --------------- ----- ------------ ---------------
18936
10 1.244856 1 P pz 13 1.103433 1 P pz
18937
7 -0.319576 1 P pz 9 -0.221229 1 P py
18938
12 -0.196096 1 P py
18940
Vector 11 Occ=0.000000D+00 E= 4.104227D-01
18941
MO Center= 2.4D-13, 3.2D-16, 9.8D-17, r^2= 3.6D+00
18942
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18943
----- ------------ --------------- ----- ------------ ---------------
18944
9 1.244856 1 P py 12 1.103433 1 P py
18945
6 -0.319576 1 P py 10 0.221229 1 P pz
18948
Vector 12 Occ=0.000000D+00 E= 4.104227D-01
18949
MO Center= -7.4D-11, -1.3D-15, 7.3D-16, r^2= 3.6D+00
18950
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18951
----- ------------ --------------- ----- ------------ ---------------
18952
8 1.264361 1 P px 11 1.120722 1 P px
18955
Vector 13 Occ=0.000000D+00 E= 4.289960D-01
18956
MO Center= 5.9D-11, 4.2D-16, 2.4D-15, r^2= 3.0D+00
18957
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18958
----- ------------ --------------- ----- ------------ ---------------
18959
4 1.826610 1 P s 3 1.425556 1 P s
18960
14 -0.175254 1 P dxx 17 -0.175254 1 P dyy
18961
19 -0.175254 1 P dzz
18963
Vector 14 Occ=0.000000D+00 E= 9.381707D-01
18964
MO Center= 9.7D-21, 3.5D-16, -2.9D-16, r^2= 8.9D-01
18965
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18966
----- ------------ --------------- ----- ------------ ---------------
18967
18 1.731834 1 P dyz
18969
Vector 15 Occ=0.000000D+00 E= 9.381707D-01
18970
MO Center= 8.4D-21, 6.8D-16, -1.8D-16, r^2= 8.9D-01
18971
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18972
----- ------------ --------------- ----- ------------ ---------------
18973
17 0.865945 1 P dyy 19 -0.865889 1 P dzz
18975
Vector 16 Occ=0.000000D+00 E= 9.381707D-01
18976
MO Center= -1.8D-13, -7.7D-18, 2.1D-18, r^2= 8.9D-01
18977
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18978
----- ------------ --------------- ----- ------------ ---------------
18979
15 1.684116 1 P dxy 16 0.404666 1 P dxz
18981
Vector 17 Occ=0.000000D+00 E= 9.381707D-01
18982
MO Center= -1.8D-13, 2.9D-17, -1.0D-16, r^2= 8.9D-01
18983
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18984
----- ------------ --------------- ----- ------------ ---------------
18985
16 1.684116 1 P dxz 15 -0.404666 1 P dxy
18987
Vector 18 Occ=0.000000D+00 E= 9.381707D-01
18988
MO Center= -2.4D-13, -1.5D-16, 4.1D-17, r^2= 8.9D-01
18989
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18990
----- ------------ --------------- ----- ------------ ---------------
18991
14 1.000000 1 P dxx 17 -0.499953 1 P dyy
18992
19 -0.500047 1 P dzz
18994
Vector 19 Occ=0.000000D+00 E= 3.583762D+00
18995
MO Center= -3.4D-13, 1.4D-17, 1.3D-18, r^2= 7.3D-01
18996
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18997
----- ------------ --------------- ----- ------------ ---------------
18998
3 5.910804 1 P s 14 2.587453 1 P dxx
18999
17 2.587453 1 P dyy 19 2.587453 1 P dzz
19000
2 0.626081 1 P s 1 0.202505 1 P s
19003
alpha - beta orbital overlaps
19004
-----------------------------
19007
alpha 1 2 3 4 5 6 7 8 9 10
19008
beta 1 2 5 4 3 6 9 7 8 12
19009
overlap 1.000 1.000 1.000 0.932 0.932 1.000 0.967 0.966 0.966 0.967
19012
alpha 11 12 13 14 15 16 17 18 19
19013
beta 11 10 13 18 17 16 14 15 19
19014
overlap 0.912 0.912 1.000 1.000 0.937 0.937 0.991 0.991 1.000
19016
--------------------------
19017
Expectation value of S2:
19018
--------------------------
19019
<S2> = 3.7505 (Exact = 3.7500)
19022
Task times cpu: 8.1s wall: 8.2s
19025
NWChem Input Module
19026
-------------------
19029
xc_inp: hfexch multiplicative factor not found.
19030
cpwb6k uses PW91LDA as defaults.These defaults cannot be changed
19036
int_init: cando_txs set to always be F
19037
Caching 1-el integrals
19039
General Information
19040
-------------------
19041
SCF calculation type: DFT
19042
Wavefunction type: spin polarized.
19044
No. of electrons : 15
19045
Alpha electrons : 9
19048
Spin multiplicity: 4
19049
Use of symmetry is: off; symmetry adaption is: off
19050
Maximum number of iterations: 30
19051
AO basis - number of functions: 19
19052
number of shells: 8
19053
Convergence on energy requested: 1.00D-06
19054
Convergence on density requested: 1.00D-05
19055
Convergence on gradient requested: 5.00D-04
19059
Hartree-Fock (Exact) Exchange 1.000
19060
PWB6K Correlation Potential 1.000 non-local
19064
Grid used for XC integration: medium
19065
Radial quadrature: Mura-Knowles
19066
Angular quadrature: Lebedev.
19067
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
19068
--- ---------- --------- --------- ---------
19070
Grid pruning is: on
19071
Number of quadrature shells: 88
19072
Spatial weights used: Erf1
19074
Convergence Information
19075
-----------------------
19076
Convergence aids based upon iterative change in
19077
total energy or number of iterations.
19078
Levelshifting, if invoked, occurs when the
19079
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
19080
DIIS, if invoked, will attempt to extrapolate
19081
using up to (NFOCK): 10 stored Fock matrices.
19083
Damping( 0%) Levelshifting(0.5) DIIS
19084
--------------- ------------------- ---------------
19085
dE on: start ASAP start
19086
dE off: 2 iters 30 iters 30 iters
19089
Screening Tolerance Information
19090
-------------------------------
19091
Density screening/tol_rho: 1.00D-10
19092
AO Gaussian exp screening on grid/accAOfunc: 14
19093
CD Gaussian exp screening on grid/accCDfunc: 20
19094
XC Gaussian exp screening on grid/accXCfunc: 20
19095
Schwarz screening/accCoul: 1.00D-08
19098
Superposition of Atomic Density Guess
19099
-------------------------------------
19101
Sum of atomic energies: -340.59105084
19103
Non-variational initial energy
19104
------------------------------
19106
Total energy = -340.302856
19107
1-e energy = -471.084403
19108
2-e energy = 130.781547
19112
Time after variat. SCF: 289.4
19113
Time prior to 1st pass: 289.4
19115
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
19116
Record size in doubles = 12289 No. of grid_pts per rec = 3070
19117
Max. records in memory = 20 Max. recs in file = 56134
19120
Memory utilization after 1st SCF pass:
19121
Heap Space remaining (MW): 12.86 12860840
19122
Stack Space remaining (MW): 13.11 13106944
19124
convergence iter energy DeltaE RMS-Dens Diis-err time
19125
---------------- ----- ----------------- --------- --------- --------- ------
19126
d= 0,ls=0.0,diis 1 -341.2173870058 -3.41D+02 1.76D-02 2.89D-02 290.8
19129
d= 0,ls=0.0,diis 2 -341.2375654480 -2.02D-02 3.20D-03 1.01D-03 292.1
19131
d= 0,ls=0.0,diis 3 -341.2385761205 -1.01D-03 9.52D-04 7.32D-05 293.4
19133
d= 0,ls=0.0,diis 4 -341.2387158004 -1.40D-04 5.62D-04 9.31D-06 294.8
19135
d= 0,ls=0.0,diis 5 -341.2387430253 -2.72D-05 4.47D-05 1.27D-07 296.1
19137
d= 0,ls=0.0,diis 6 -341.2387431135 -8.82D-08 2.69D-06 6.64D-10 297.4
19141
Total DFT energy = -341.238743113549
19142
One electron energy = -471.653980127494
19143
Coulomb energy = 153.606885108943
19144
Exchange-Corr. energy = -23.191648094999
19145
Nuclear repulsion energy = 0.000000000000
19147
Numeric. integr. density = 14.999999990363
19149
Total iterative time = 8.1s
19153
DFT Final Alpha Molecular Orbital Analysis
19154
------------------------------------------
19156
Vector 1 Occ=1.000000D+00 E=-7.998952D+01
19157
MO Center= 6.2D-16, -1.3D-18, -2.2D-18, r^2= 4.1D-03
19158
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19159
----- ------------ --------------- ----- ------------ ---------------
19162
Vector 2 Occ=1.000000D+00 E=-7.549014D+00
19163
MO Center= 6.9D-13, -5.2D-17, 1.2D-16, r^2= 8.9D-02
19164
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19165
----- ------------ --------------- ----- ------------ ---------------
19166
2 1.051027 1 P s 1 0.300775 1 P s
19168
Vector 3 Occ=1.000000D+00 E=-5.454557D+00
19169
MO Center= -6.4D-13, -1.9D-16, -8.8D-17, r^2= 8.2D-02
19170
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19171
----- ------------ --------------- ----- ------------ ---------------
19174
Vector 4 Occ=1.000000D+00 E=-5.454557D+00
19175
MO Center= 2.0D-14, 7.5D-18, 9.1D-18, r^2= 8.2D-02
19176
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19177
----- ------------ --------------- ----- ------------ ---------------
19178
7 0.958040 1 P pz 6 -0.282123 1 P py
19180
Vector 5 Occ=1.000000D+00 E=-5.454557D+00
19181
MO Center= 2.0D-14, 1.5D-16, 9.5D-17, r^2= 8.2D-02
19182
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19183
----- ------------ --------------- ----- ------------ ---------------
19184
6 0.958040 1 P py 7 0.282123 1 P pz
19186
Vector 6 Occ=1.000000D+00 E=-8.479687D-01
19187
MO Center= 2.8D-11, 3.2D-17, -2.1D-16, r^2= 1.2D+00
19188
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19189
----- ------------ --------------- ----- ------------ ---------------
19190
3 0.567996 1 P s 4 -0.452091 1 P s
19193
Vector 7 Occ=1.000000D+00 E=-4.059464D-01
19194
MO Center= -2.3D-11, 7.7D-17, -7.6D-17, r^2= 1.8D+00
19195
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19196
----- ------------ --------------- ----- ------------ ---------------
19197
8 0.794219 1 P px 11 -0.334277 1 P px
19200
Vector 8 Occ=1.000000D+00 E=-4.059464D-01
19201
MO Center= 6.4D-12, -1.6D-17, 1.7D-16, r^2= 1.8D+00
19202
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19203
----- ------------ --------------- ----- ------------ ---------------
19204
10 0.776493 1 P pz 13 -0.326816 1 P pz
19205
7 -0.264818 1 P pz 9 -0.166862 1 P py
19207
Vector 9 Occ=1.000000D+00 E=-4.059464D-01
19208
MO Center= 6.4D-12, 2.0D-17, -4.7D-17, r^2= 1.8D+00
19209
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19210
----- ------------ --------------- ----- ------------ ---------------
19211
9 0.776493 1 P py 12 -0.326816 1 P py
19212
6 -0.264818 1 P py 10 0.166862 1 P pz
19214
Vector 10 Occ=0.000000D+00 E= 3.387603D-01
19215
MO Center= 1.4D-10, 5.6D-16, 9.9D-16, r^2= 4.6D+00
19216
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19217
----- ------------ --------------- ----- ------------ ---------------
19218
11 1.247342 1 P px 8 1.098033 1 P px
19221
Vector 11 Occ=0.000000D+00 E= 3.387603D-01
19222
MO Center= 2.3D-12, -3.7D-16, -1.7D-16, r^2= 4.6D+00
19223
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19224
----- ------------ --------------- ----- ------------ ---------------
19225
12 1.200398 1 P py 9 1.056709 1 P py
19226
13 0.338979 1 P pz 10 0.298403 1 P pz
19229
Vector 12 Occ=0.000000D+00 E= 3.387603D-01
19230
MO Center= 2.3D-12, 2.1D-16, -6.5D-16, r^2= 4.6D+00
19231
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19232
----- ------------ --------------- ----- ------------ ---------------
19233
13 1.200398 1 P pz 10 1.056709 1 P pz
19234
12 -0.338979 1 P py 9 -0.298403 1 P py
19237
Vector 13 Occ=0.000000D+00 E= 3.963548D-01
19238
MO Center= -1.3D-10, -5.5D-16, -3.0D-16, r^2= 3.0D+00
19239
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19240
----- ------------ --------------- ----- ------------ ---------------
19241
4 1.836798 1 P s 3 1.447002 1 P s
19242
14 -0.159968 1 P dxx 17 -0.159968 1 P dyy
19243
19 -0.159968 1 P dzz
19245
Vector 14 Occ=0.000000D+00 E= 8.145603D-01
19246
MO Center= -1.2D-11, 7.3D-18, 6.6D-16, r^2= 8.9D-01
19247
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19248
----- ------------ --------------- ----- ------------ ---------------
19249
14 1.000000 1 P dxx 17 -0.499898 1 P dyy
19250
19 -0.500102 1 P dzz
19252
Vector 15 Occ=0.000000D+00 E= 8.145603D-01
19253
MO Center= -8.7D-12, 8.7D-16, -8.6D-16, r^2= 8.9D-01
19254
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19255
----- ------------ --------------- ----- ------------ ---------------
19256
15 1.719151 1 P dxy 16 0.210997 1 P dxz
19258
Vector 16 Occ=0.000000D+00 E= 8.145603D-01
19259
MO Center= -8.7D-12, -6.4D-16, -1.2D-15, r^2= 8.9D-01
19260
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19261
----- ------------ --------------- ----- ------------ ---------------
19262
16 1.719151 1 P dxz 15 -0.210997 1 P dxy
19264
Vector 17 Occ=0.000000D+00 E= 8.145603D-01
19265
MO Center= -1.2D-19, 6.8D-16, 8.1D-16, r^2= 8.9D-01
19266
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19267
----- ------------ --------------- ----- ------------ ---------------
19268
18 1.726958 1 P dyz
19270
Vector 18 Occ=0.000000D+00 E= 8.145603D-01
19271
MO Center= -2.7D-19, -6.8D-16, 6.5D-16, r^2= 8.9D-01
19272
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19273
----- ------------ --------------- ----- ------------ ---------------
19274
17 0.863538 1 P dyy 19 -0.863419 1 P dzz
19276
Vector 19 Occ=0.000000D+00 E= 3.542435D+00
19277
MO Center= -7.9D-15, -5.5D-18, -9.2D-18, r^2= 7.3D-01
19278
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19279
----- ------------ --------------- ----- ------------ ---------------
19280
3 5.906083 1 P s 14 2.588214 1 P dxx
19281
17 2.588214 1 P dyy 19 2.588214 1 P dzz
19282
2 0.626757 1 P s 1 0.202323 1 P s
19285
DFT Final Beta Molecular Orbital Analysis
19286
-----------------------------------------
19288
Vector 1 Occ=1.000000D+00 E=-7.996754D+01
19289
MO Center= 5.5D-16, -2.4D-18, -1.3D-18, r^2= 4.1D-03
19290
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19291
----- ------------ --------------- ----- ------------ ---------------
19294
Vector 2 Occ=1.000000D+00 E=-7.528555D+00
19295
MO Center= 2.8D-13, -3.0D-17, 1.7D-16, r^2= 8.8D-02
19296
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19297
----- ------------ --------------- ----- ------------ ---------------
19298
2 1.050974 1 P s 1 0.300528 1 P s
19300
Vector 3 Occ=1.000000D+00 E=-5.415669D+00
19301
MO Center= 5.4D-15, 1.3D-17, -3.6D-16, r^2= 8.2D-02
19302
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19303
----- ------------ --------------- ----- ------------ ---------------
19306
Vector 4 Occ=1.000000D+00 E=-5.415669D+00
19307
MO Center= 5.4D-15, 4.2D-17, 7.2D-18, r^2= 8.2D-02
19308
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19309
----- ------------ --------------- ----- ------------ ---------------
19312
Vector 5 Occ=1.000000D+00 E=-5.415669D+00
19313
MO Center= -2.2D-13, -4.1D-17, 2.4D-16, r^2= 8.2D-02
19314
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19315
----- ------------ --------------- ----- ------------ ---------------
19318
Vector 6 Occ=1.000000D+00 E=-6.056255D-01
19319
MO Center= -4.5D-11, 1.6D-16, -1.8D-16, r^2= 1.2D+00
19320
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19321
----- ------------ --------------- ----- ------------ ---------------
19322
3 0.573189 1 P s 4 -0.490731 1 P s
19325
Vector 7 Occ=0.000000D+00 E= 3.573793D-03
19326
MO Center= -4.7D-14, -1.3D-17, -7.5D-18, r^2= 2.7D+00
19327
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19328
----- ------------ --------------- ----- ------------ ---------------
19329
13 0.606014 1 P pz 10 -0.465585 1 P pz
19330
12 -0.202022 1 P py 7 0.186627 1 P pz
19333
Vector 8 Occ=0.000000D+00 E= 3.573793D-03
19334
MO Center= -4.7D-14, -1.8D-16, -2.9D-17, r^2= 2.7D+00
19335
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19336
----- ------------ --------------- ----- ------------ ---------------
19337
12 0.606014 1 P py 9 -0.465585 1 P py
19338
13 0.202022 1 P pz 6 0.186627 1 P py
19339
10 -0.155208 1 P pz
19341
Vector 9 Occ=0.000000D+00 E= 3.573793D-03
19342
MO Center= 5.9D-11, 4.4D-18, 1.8D-16, r^2= 2.7D+00
19343
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19344
----- ------------ --------------- ----- ------------ ---------------
19345
11 0.638800 1 P px 8 -0.490774 1 P px
19348
Vector 10 Occ=0.000000D+00 E= 4.133261D-01
19349
MO Center= 2.6D-13, 1.4D-17, 6.1D-16, r^2= 3.6D+00
19350
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19351
----- ------------ --------------- ----- ------------ ---------------
19352
10 1.256057 1 P pz 13 1.115981 1 P pz
19355
Vector 11 Occ=0.000000D+00 E= 4.133261D-01
19356
MO Center= 2.6D-13, 6.5D-15, 7.1D-16, r^2= 3.6D+00
19357
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19358
----- ------------ --------------- ----- ------------ ---------------
19359
9 1.256057 1 P py 12 1.115981 1 P py
19362
Vector 12 Occ=0.000000D+00 E= 4.133261D-01
19363
MO Center= -6.7D-11, -4.1D-15, 6.6D-17, r^2= 3.6D+00
19364
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19365
----- ------------ --------------- ----- ------------ ---------------
19366
8 1.263160 1 P px 11 1.122293 1 P px
19369
Vector 13 Occ=0.000000D+00 E= 4.330244D-01
19370
MO Center= 5.4D-11, -2.1D-15, -1.3D-15, r^2= 3.0D+00
19371
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19372
----- ------------ --------------- ----- ------------ ---------------
19373
4 1.826780 1 P s 3 1.425956 1 P s
19374
14 -0.174987 1 P dxx 17 -0.174987 1 P dyy
19375
19 -0.174987 1 P dzz
19377
Vector 14 Occ=0.000000D+00 E= 9.406758D-01
19378
MO Center= 1.9D-20, -1.0D-16, -3.3D-17, r^2= 8.9D-01
19379
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19380
----- ------------ --------------- ----- ------------ ---------------
19381
18 1.732048 1 P dyz
19383
Vector 15 Occ=0.000000D+00 E= 9.406758D-01
19384
MO Center= 1.6D-20, 2.0D-16, -3.0D-16, r^2= 8.9D-01
19385
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19386
----- ------------ --------------- ----- ------------ ---------------
19387
17 0.866083 1 P dyy 19 -0.865964 1 P dzz
19389
Vector 16 Occ=0.000000D+00 E= 9.406758D-01
19390
MO Center= -2.2D-13, -5.2D-17, -5.7D-18, r^2= 8.9D-01
19391
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19392
----- ------------ --------------- ----- ------------ ---------------
19393
15 1.693504 1 P dxy 16 -0.363378 1 P dxz
19395
Vector 17 Occ=0.000000D+00 E= 9.406758D-01
19396
MO Center= -2.2D-13, -4.4D-17, 1.9D-17, r^2= 8.9D-01
19397
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19398
----- ------------ --------------- ----- ------------ ---------------
19399
16 1.693504 1 P dxz 15 0.363379 1 P dxy
19401
Vector 18 Occ=0.000000D+00 E= 9.406758D-01
19402
MO Center= -2.9D-13, 1.1D-16, -2.2D-17, r^2= 8.9D-01
19403
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19404
----- ------------ --------------- ----- ------------ ---------------
19405
14 1.000000 1 P dxx 17 -0.499897 1 P dyy
19406
19 -0.500102 1 P dzz
19408
Vector 19 Occ=0.000000D+00 E= 3.588265D+00
19409
MO Center= -3.0D-13, 1.4D-17, 1.9D-17, r^2= 7.3D-01
19410
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19411
----- ------------ --------------- ----- ------------ ---------------
19412
3 5.910792 1 P s 14 2.587464 1 P dxx
19413
17 2.587464 1 P dyy 19 2.587464 1 P dzz
19414
2 0.626086 1 P s 1 0.202499 1 P s
19417
alpha - beta orbital overlaps
19418
-----------------------------
19421
alpha 1 2 3 4 5 6 7 8 9 10
19422
beta 1 2 5 3 4 6 9 7 8 12
19423
overlap 1.000 1.000 1.000 0.957 0.957 1.000 0.968 0.962 0.962 0.968
19426
alpha 11 12 13 14 15 16 17 18 19
19427
beta 11 10 13 18 16 17 14 15 19
19428
overlap 0.954 0.954 1.000 1.000 0.945 0.945 0.997 0.997 1.000
19430
--------------------------
19431
Expectation value of S2:
19432
--------------------------
19433
<S2> = 3.7505 (Exact = 3.7500)
19436
Task times cpu: 8.1s wall: 8.2s
19439
NWChem Input Module
19440
-------------------
19443
xc_inp: hfexch multiplicative factor not found.
19444
cvs98 uses PW91LDA as defaults.These defaults cannot be changed
19450
int_init: cando_txs set to always be F
19451
Caching 1-el integrals
19453
General Information
19454
-------------------
19455
SCF calculation type: DFT
19456
Wavefunction type: spin polarized.
19458
No. of electrons : 15
19459
Alpha electrons : 9
19462
Spin multiplicity: 4
19463
Use of symmetry is: off; symmetry adaption is: off
19464
Maximum number of iterations: 30
19465
AO basis - number of functions: 19
19466
number of shells: 8
19467
Convergence on energy requested: 1.00D-06
19468
Convergence on density requested: 1.00D-05
19469
Convergence on gradient requested: 5.00D-04
19473
Hartree-Fock (Exact) Exchange 1.000
19474
VS98 Correlation Functional 1.000 non-local
19478
Grid used for XC integration: medium
19479
Radial quadrature: Mura-Knowles
19480
Angular quadrature: Lebedev.
19481
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
19482
--- ---------- --------- --------- ---------
19484
Grid pruning is: on
19485
Number of quadrature shells: 88
19486
Spatial weights used: Erf1
19488
Convergence Information
19489
-----------------------
19490
Convergence aids based upon iterative change in
19491
total energy or number of iterations.
19492
Levelshifting, if invoked, occurs when the
19493
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
19494
DIIS, if invoked, will attempt to extrapolate
19495
using up to (NFOCK): 10 stored Fock matrices.
19497
Damping( 0%) Levelshifting(0.5) DIIS
19498
--------------- ------------------- ---------------
19499
dE on: start ASAP start
19500
dE off: 2 iters 30 iters 30 iters
19503
Screening Tolerance Information
19504
-------------------------------
19505
Density screening/tol_rho: 1.00D-10
19506
AO Gaussian exp screening on grid/accAOfunc: 14
19507
CD Gaussian exp screening on grid/accCDfunc: 20
19508
XC Gaussian exp screening on grid/accXCfunc: 20
19509
Schwarz screening/accCoul: 1.00D-08
19512
Superposition of Atomic Density Guess
19513
-------------------------------------
19515
Sum of atomic energies: -340.59105084
19517
Non-variational initial energy
19518
------------------------------
19520
Total energy = -340.302856
19521
1-e energy = -471.084403
19522
2-e energy = 130.781547
19526
Time after variat. SCF: 297.5
19527
Time prior to 1st pass: 297.5
19529
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
19530
Record size in doubles = 12289 No. of grid_pts per rec = 3070
19531
Max. records in memory = 20 Max. recs in file = 56134
19534
Memory utilization after 1st SCF pass:
19535
Heap Space remaining (MW): 12.86 12860840
19536
Stack Space remaining (MW): 13.11 13106944
19538
convergence iter energy DeltaE RMS-Dens Diis-err time
19539
---------------- ----- ----------------- --------- --------- --------- ------
19540
d= 0,ls=0.0,diis 1 -341.3196907363 -3.41D+02 1.87D-02 4.22D-02 298.9
19543
d= 0,ls=0.0,diis 2 -341.3412497523 -2.16D-02 2.83D-03 1.02D-03 300.3
19545
d= 0,ls=0.0,diis 3 -341.3420026267 -7.53D-04 7.06D-04 4.50D-05 301.6
19547
d= 0,ls=0.0,diis 4 -341.3420884199 -8.58D-05 3.76D-04 4.74D-06 302.9
19549
d= 0,ls=0.0,diis 5 -341.3421029988 -1.46D-05 4.04D-05 1.16D-07 304.3
19551
d= 0,ls=0.0,diis 6 -341.3421030718 -7.30D-08 2.72D-06 7.80D-10 305.6
19555
Total DFT energy = -341.342103071809
19556
One electron energy = -471.684026107162
19557
Coulomb energy = 153.645574780354
19558
Exchange-Corr. energy = -23.303651745001
19559
Nuclear repulsion energy = 0.000000000000
19561
Numeric. integr. density = 14.999999990127
19563
Total iterative time = 8.1s
19567
DFT Final Alpha Molecular Orbital Analysis
19568
------------------------------------------
19570
Vector 1 Occ=1.000000D+00 E=-7.998498D+01
19571
MO Center= -4.2D-19, 2.8D-18, -9.7D-19, r^2= 4.1D-03
19572
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19573
----- ------------ --------------- ----- ------------ ---------------
19576
Vector 2 Occ=1.000000D+00 E=-7.545031D+00
19577
MO Center= -4.5D-17, -3.3D-17, 1.4D-16, r^2= 8.8D-02
19578
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19579
----- ------------ --------------- ----- ------------ ---------------
19580
2 1.054371 1 P s 1 0.301646 1 P s
19582
Vector 3 Occ=1.000000D+00 E=-5.433555D+00
19583
MO Center= -1.9D-17, -3.5D-17, 1.2D-17, r^2= 8.2D-02
19584
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19585
----- ------------ --------------- ----- ------------ ---------------
19586
5 0.620549 1 P px 6 0.588023 1 P py
19589
Vector 4 Occ=1.000000D+00 E=-5.433555D+00
19590
MO Center= -1.4D-17, 6.0D-17, -9.1D-17, r^2= 8.2D-02
19591
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19592
----- ------------ --------------- ----- ------------ ---------------
19593
7 0.815368 1 P pz 6 -0.558293 1 P py
19596
Vector 5 Occ=1.000000D+00 E=-5.433555D+00
19597
MO Center= -2.7D-17, -2.8D-17, 1.5D-17, r^2= 8.2D-02
19598
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19599
----- ------------ --------------- ----- ------------ ---------------
19600
5 0.769048 1 P px 6 -0.585010 1 P py
19603
Vector 6 Occ=1.000000D+00 E=-8.542063D-01
19604
MO Center= -4.4D-17, -2.6D-16, -5.8D-16, r^2= 1.2D+00
19605
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19606
----- ------------ --------------- ----- ------------ ---------------
19607
3 0.517001 1 P s 4 -0.449860 1 P s
19610
Vector 7 Occ=1.000000D+00 E=-4.089249D-01
19611
MO Center= 3.5D-16, 1.5D-16, 2.7D-16, r^2= 1.8D+00
19612
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19613
----- ------------ --------------- ----- ------------ ---------------
19614
10 0.596269 1 P pz 8 0.518252 1 P px
19615
13 -0.254872 1 P pz 11 -0.221524 1 P px
19616
7 -0.201953 1 P pz 5 -0.175529 1 P px
19618
Vector 8 Occ=1.000000D+00 E=-4.089249D-01
19619
MO Center= -2.2D-16, -6.9D-17, 1.2D-16, r^2= 1.8D+00
19620
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19621
----- ------------ --------------- ----- ------------ ---------------
19622
8 0.551095 1 P px 10 -0.496165 1 P pz
19623
9 0.274998 1 P py 11 -0.235563 1 P px
19624
13 0.212083 1 P pz 5 -0.186653 1 P px
19627
Vector 9 Occ=1.000000D+00 E=-4.089249D-01
19628
MO Center= -2.4D-16, 3.3D-16, 3.7D-17, r^2= 1.8D+00
19629
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19630
----- ------------ --------------- ----- ------------ ---------------
19631
9 0.740607 1 P py 12 -0.316569 1 P py
19632
6 -0.250839 1 P py 8 -0.230690 1 P px
19635
Vector 10 Occ=0.000000D+00 E= 3.148410D-01
19636
MO Center= -6.1D-16, 1.0D-16, -1.7D-16, r^2= 4.5D+00
19637
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19638
----- ------------ --------------- ----- ------------ ---------------
19639
11 1.245617 1 P px 8 1.099821 1 P px
19642
Vector 11 Occ=0.000000D+00 E= 3.148410D-01
19643
MO Center= -4.4D-17, -1.6D-16, -6.9D-16, r^2= 4.5D+00
19644
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19645
----- ------------ --------------- ----- ------------ ---------------
19646
13 1.242723 1 P pz 10 1.097266 1 P pz
19649
Vector 12 Occ=0.000000D+00 E= 3.148410D-01
19650
MO Center= -1.6D-16, -8.9D-16, 2.4D-17, r^2= 4.5D+00
19651
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19652
----- ------------ --------------- ----- ------------ ---------------
19653
12 1.243405 1 P py 9 1.097868 1 P py
19656
Vector 13 Occ=0.000000D+00 E= 4.071702D-01
19657
MO Center= 5.7D-16, 9.1D-16, 5.4D-16, r^2= 3.0D+00
19658
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19659
----- ------------ --------------- ----- ------------ ---------------
19660
4 1.837221 1 P s 3 1.383884 1 P s
19661
14 -0.187185 1 P dxx 17 -0.187185 1 P dyy
19662
19 -0.187185 1 P dzz
19664
Vector 14 Occ=0.000000D+00 E= 8.204688D-01
19665
MO Center= 2.5D-17, 2.6D-16, -1.0D-17, r^2= 8.9D-01
19666
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19667
----- ------------ --------------- ----- ------------ ---------------
19668
18 1.691294 1 P dyz 15 -0.332729 1 P dxy
19669
16 0.168255 1 P dxz
19671
Vector 15 Occ=0.000000D+00 E= 8.204688D-01
19672
MO Center= 2.0D-16, 7.7D-17, 1.3D-17, r^2= 8.9D-01
19673
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19674
----- ------------ --------------- ----- ------------ ---------------
19675
15 1.663774 1 P dxy 16 0.380676 1 P dxz
19676
18 0.289921 1 P dyz
19678
Vector 16 Occ=0.000000D+00 E= 8.204688D-01
19679
MO Center= 3.6D-16, -7.3D-18, 1.3D-16, r^2= 8.9D-01
19680
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19681
----- ------------ --------------- ----- ------------ ---------------
19682
16 1.660965 1 P dxz 15 -0.347623 1 P dxy
19683
18 -0.232089 1 P dyz
19685
Vector 17 Occ=0.000000D+00 E= 8.204688D-01
19686
MO Center= -2.0D-16, -2.4D-17, -3.9D-17, r^2= 8.9D-01
19687
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19688
----- ------------ --------------- ----- ------------ ---------------
19689
14 0.982792 1 P dxx 17 -0.584447 1 P dyy
19690
19 -0.398345 1 P dzz 16 -0.258077 1 P dxz
19692
Vector 18 Occ=0.000000D+00 E= 8.204688D-01
19693
MO Center= 3.5D-17, 4.6D-18, 6.1D-17, r^2= 8.9D-01
19694
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19695
----- ------------ --------------- ----- ------------ ---------------
19696
19 0.913510 1 P dzz 17 -0.808303 1 P dyy
19698
Vector 19 Occ=0.000000D+00 E= 3.599868D+00
19699
MO Center= 2.1D-17, 3.3D-18, 1.1D-17, r^2= 7.2D-01
19700
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19701
----- ------------ --------------- ----- ------------ ---------------
19702
3 5.925406 1 P s 14 2.585855 1 P dxx
19703
17 2.585855 1 P dyy 19 2.585855 1 P dzz
19704
2 0.626834 1 P s 1 0.202702 1 P s
19707
DFT Final Beta Molecular Orbital Analysis
19708
-----------------------------------------
19710
Vector 1 Occ=1.000000D+00 E=-7.996209D+01
19711
MO Center= 1.6D-18, -1.0D-18, -1.2D-18, r^2= 4.1D-03
19712
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19713
----- ------------ --------------- ----- ------------ ---------------
19716
Vector 2 Occ=1.000000D+00 E=-7.527552D+00
19717
MO Center= -4.0D-17, -6.8D-17, 7.6D-17, r^2= 8.8D-02
19718
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19719
----- ------------ --------------- ----- ------------ ---------------
19720
2 1.051469 1 P s 1 0.300385 1 P s
19722
Vector 3 Occ=1.000000D+00 E=-5.400467D+00
19723
MO Center= 8.7D-17, 1.9D-17, 1.2D-17, r^2= 8.2D-02
19724
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19725
----- ------------ --------------- ----- ------------ ---------------
19726
5 0.648434 1 P px 6 0.628739 1 P py
19729
Vector 4 Occ=1.000000D+00 E=-5.400467D+00
19730
MO Center= 4.7D-17, -4.5D-17, 8.1D-18, r^2= 8.2D-02
19731
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19732
----- ------------ --------------- ----- ------------ ---------------
19733
5 0.756856 1 P px 6 -0.495079 1 P py
19736
Vector 5 Occ=1.000000D+00 E=-5.400467D+00
19737
MO Center= 5.9D-18, 6.3D-17, -8.6D-17, r^2= 8.2D-02
19738
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19739
----- ------------ --------------- ----- ------------ ---------------
19740
7 0.798347 1 P pz 6 -0.596606 1 P py
19742
Vector 6 Occ=1.000000D+00 E=-6.212930D-01
19743
MO Center= 2.1D-16, 3.7D-16, 2.2D-16, r^2= 1.2D+00
19744
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19745
----- ------------ --------------- ----- ------------ ---------------
19746
3 0.605997 1 P s 4 -0.477418 1 P s
19749
Vector 7 Occ=0.000000D+00 E=-1.437653D-02
19750
MO Center= -1.3D-16, -5.0D-16, -3.7D-16, r^2= 2.5D+00
19751
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19752
----- ------------ --------------- ----- ------------ ---------------
19753
12 -0.473691 1 P py 9 0.433254 1 P py
19754
13 -0.344741 1 P pz 10 0.315312 1 P pz
19757
Vector 8 Occ=0.000000D+00 E=-1.437653D-02
19758
MO Center= -1.5D-16, -5.9D-17, -5.0D-17, r^2= 2.5D+00
19759
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19760
----- ------------ --------------- ----- ------------ ---------------
19761
11 -0.585731 1 P px 8 0.535730 1 P px
19764
Vector 9 Occ=0.000000D+00 E=-1.437653D-02
19765
MO Center= -1.8D-17, -3.4D-17, 2.4D-17, r^2= 2.5D+00
19766
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19767
----- ------------ --------------- ----- ------------ ---------------
19768
13 -0.480024 1 P pz 10 0.439046 1 P pz
19769
12 0.347078 1 P py 9 -0.317449 1 P py
19772
Vector 10 Occ=0.000000D+00 E= 3.857474D-01
19773
MO Center= 5.1D-15, 8.1D-15, 7.4D-15, r^2= 3.0D+00
19774
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19775
----- ------------ --------------- ----- ------------ ---------------
19776
4 1.830200 1 P s 3 1.401186 1 P s
19777
14 -0.183870 1 P dxx 17 -0.183870 1 P dyy
19778
19 -0.183870 1 P dzz
19780
Vector 11 Occ=0.000000D+00 E= 3.995627D-01
19781
MO Center= -4.4D-15, 1.5D-16, 2.2D-16, r^2= 3.8D+00
19782
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19783
----- ------------ --------------- ----- ------------ ---------------
19784
8 1.237618 1 P px 11 1.143291 1 P px
19787
Vector 12 Occ=0.000000D+00 E= 3.995627D-01
19788
MO Center= -1.5D-16, 1.3D-15, -4.3D-15, r^2= 3.8D+00
19789
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19790
----- ------------ --------------- ----- ------------ ---------------
19791
10 1.184366 1 P pz 13 1.094097 1 P pz
19792
9 -0.373337 1 P py 12 -0.344883 1 P py
19795
Vector 13 Occ=0.000000D+00 E= 3.995627D-01
19796
MO Center= -7.9D-16, -9.6D-15, -3.1D-15, r^2= 3.8D+00
19797
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19798
----- ------------ --------------- ----- ------------ ---------------
19799
9 1.181267 1 P py 12 1.091235 1 P py
19800
10 0.370116 1 P pz 13 0.341907 1 P pz
19803
Vector 14 Occ=0.000000D+00 E= 8.688060D-01
19804
MO Center= -1.4D-16, 6.2D-16, 2.8D-16, r^2= 8.9D-01
19805
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19806
----- ------------ --------------- ----- ------------ ---------------
19807
18 1.668025 1 P dyz 16 -0.445293 1 P dxz
19809
Vector 15 Occ=0.000000D+00 E= 8.688060D-01
19810
MO Center= -4.0D-16, -4.8D-17, 4.1D-17, r^2= 8.9D-01
19811
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19812
----- ------------ --------------- ----- ------------ ---------------
19813
16 1.453605 1 P dxz 15 0.880290 1 P dxy
19814
18 0.330448 1 P dyz
19816
Vector 16 Occ=0.000000D+00 E= 8.688060D-01
19817
MO Center= 2.9D-16, 4.4D-16, -1.9D-16, r^2= 8.9D-01
19818
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19819
----- ------------ --------------- ----- ------------ ---------------
19820
15 1.484030 1 P dxy 16 -0.829878 1 P dxz
19821
18 -0.316786 1 P dyz
19823
Vector 17 Occ=0.000000D+00 E= 8.688060D-01
19824
MO Center= 2.9D-16, 1.5D-16, 4.0D-17, r^2= 8.9D-01
19825
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19826
----- ------------ --------------- ----- ------------ ---------------
19827
17 0.997169 1 P dyy 19 -0.535034 1 P dzz
19828
14 -0.462135 1 P dxx
19830
Vector 18 Occ=0.000000D+00 E= 8.688060D-01
19831
MO Center= 9.0D-17, -1.9D-17, -1.7D-16, r^2= 8.9D-01
19832
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19833
----- ------------ --------------- ----- ------------ ---------------
19834
14 0.884977 1 P dxx 19 -0.843272 1 P dzz
19836
Vector 19 Occ=0.000000D+00 E= 3.450163D+00
19837
MO Center= -2.3D-18, 2.3D-17, 2.0D-17, r^2= 7.2D-01
19838
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
19839
----- ------------ --------------- ----- ------------ ---------------
19840
3 5.913462 1 P s 14 2.586915 1 P dxx
19841
17 2.586915 1 P dyy 19 2.586915 1 P dzz
19842
2 0.625745 1 P s 1 0.202502 1 P s
19845
alpha - beta orbital overlaps
19846
-----------------------------
19849
alpha 1 2 3 4 5 6 7 8 9 10
19850
beta 1 2 3 5 4 6 8 9 7 11
19851
overlap 1.000 1.000 0.994 0.978 0.982 1.000 0.575 0.710 0.800 0.972
19854
alpha 11 12 13 14 15 16 17 18 19
19855
beta 12 13 10 14 15 15 18 17 19
19856
overlap 0.909 0.908 1.000 0.903 0.704 0.674 0.819 0.831 1.000
19858
--------------------------
19859
Expectation value of S2:
19860
--------------------------
19861
<S2> = 3.7506 (Exact = 3.7500)
19864
Task times cpu: 8.2s wall: 8.2s
19867
NWChem Input Module
19868
-------------------
19871
pbe96 is a nonlocal functional; adding pw91lda local functional.
19877
int_init: cando_txs set to always be F
19878
Caching 1-el integrals
19880
General Information
19881
-------------------
19882
SCF calculation type: DFT
19883
Wavefunction type: spin polarized.
19885
No. of electrons : 15
19886
Alpha electrons : 9
19889
Spin multiplicity: 4
19890
Use of symmetry is: off; symmetry adaption is: off
19891
Maximum number of iterations: 30
19892
AO basis - number of functions: 19
19893
number of shells: 8
19894
Convergence on energy requested: 1.00D-06
19895
Convergence on density requested: 1.00D-05
19896
Convergence on gradient requested: 5.00D-04
19900
RevPBE Exchange Functional 1.000
19901
Perdew 1991 LDA Correlation Functional 1.000 local
19902
PerdewBurkeErnz. Correlation Functional 1.000 non-local
19906
Grid used for XC integration: medium
19907
Radial quadrature: Mura-Knowles
19908
Angular quadrature: Lebedev.
19909
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
19910
--- ---------- --------- --------- ---------
19912
Grid pruning is: on
19913
Number of quadrature shells: 88
19914
Spatial weights used: Erf1
19916
Convergence Information
19917
-----------------------
19918
Convergence aids based upon iterative change in
19919
total energy or number of iterations.
19920
Levelshifting, if invoked, occurs when the
19921
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
19922
DIIS, if invoked, will attempt to extrapolate
19923
using up to (NFOCK): 10 stored Fock matrices.
19925
Damping( 0%) Levelshifting(0.5) DIIS
19926
--------------- ------------------- ---------------
19927
dE on: start ASAP start
19928
dE off: 2 iters 30 iters 30 iters
19931
Screening Tolerance Information
19932
-------------------------------
19933
Density screening/tol_rho: 1.00D-10
19934
AO Gaussian exp screening on grid/accAOfunc: 14
19935
CD Gaussian exp screening on grid/accCDfunc: 20
19936
XC Gaussian exp screening on grid/accXCfunc: 20
19937
Schwarz screening/accCoul: 1.00D-08
19940
Superposition of Atomic Density Guess
19941
-------------------------------------
19943
Sum of atomic energies: -340.59105084
19945
Non-variational initial energy
19946
------------------------------
19948
Total energy = -340.302856
19949
1-e energy = -471.084403
19950
2-e energy = 130.781547
19954
Time after variat. SCF: 305.7
19955
Time prior to 1st pass: 305.7
19957
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
19958
Record size in doubles = 12289 No. of grid_pts per rec = 3070
19959
Max. records in memory = 20 Max. recs in file = 56134
19962
Memory utilization after 1st SCF pass:
19963
Heap Space remaining (MW): 12.86 12860840
19964
Stack Space remaining (MW): 13.11 13106944
19966
convergence iter energy DeltaE RMS-Dens Diis-err time
19967
---------------- ----- ----------------- --------- --------- --------- ------
19968
d= 0,ls=0.0,diis 1 -341.1362622245 -3.41D+02 2.68D-02 4.05D-02 306.7
19971
d= 0,ls=0.0,diis 2 -341.1515130524 -1.53D-02 1.11D-02 5.84D-03 307.7
19973
d= 0,ls=0.0,diis 3 -341.1554645285 -3.95D-03 3.98D-03 6.09D-04 308.6
19975
d= 0,ls=0.0,diis 4 -341.1556788154 -2.14D-04 1.50D-03 2.04D-04 309.6
19977
d= 0,ls=0.0,diis 5 -341.1558006995 -1.22D-04 2.79D-05 5.13D-08 310.6
19979
d= 0,ls=0.0,diis 6 -341.1558007344 -3.49D-08 1.12D-06 1.39D-10 311.5
19983
Total DFT energy = -341.155800734407
19984
One electron energy = -471.381511547749
19985
Coulomb energy = 153.287817381089
19986
Exchange-Corr. energy = -23.062106567747
19987
Nuclear repulsion energy = 0.000000000000
19989
Numeric. integr. density = 14.999999989402
19991
Total iterative time = 5.8s
19995
DFT Final Alpha Molecular Orbital Analysis
19996
------------------------------------------
19998
Vector 1 Occ=1.000000D+00 E=-7.638909D+01
19999
MO Center= 2.8D-18, -2.1D-18, 1.0D-18, r^2= 4.1D-03
20000
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20001
----- ------------ --------------- ----- ------------ ---------------
20004
Vector 2 Occ=1.000000D+00 E=-6.352860D+00
20005
MO Center= 4.0D-17, 1.1D-16, -2.2D-17, r^2= 9.1D-02
20006
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20007
----- ------------ --------------- ----- ------------ ---------------
20008
2 1.042832 1 P s 1 0.297899 1 P s
20010
Vector 3 Occ=1.000000D+00 E=-4.568413D+00
20011
MO Center= -5.3D-17, -3.7D-17, 8.8D-17, r^2= 8.3D-02
20012
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20013
----- ------------ --------------- ----- ------------ ---------------
20014
7 0.764027 1 P pz 6 -0.611507 1 P py
20017
Vector 4 Occ=1.000000D+00 E=-4.568413D+00
20018
MO Center= 1.3D-17, -6.2D-17, -2.0D-17, r^2= 8.3D-02
20019
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20020
----- ------------ --------------- ----- ------------ ---------------
20021
7 0.599770 1 P pz 6 0.593173 1 P py
20024
Vector 5 Occ=1.000000D+00 E=-4.568413D+00
20025
MO Center= -2.9D-17, -3.4D-17, -2.6D-17, r^2= 8.3D-02
20026
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20027
----- ------------ --------------- ----- ------------ ---------------
20028
5 0.823930 1 P px 6 -0.514394 1 P py
20031
Vector 6 Occ=1.000000D+00 E=-5.402879D-01
20032
MO Center= -3.7D-17, 1.1D-16, 5.6D-16, r^2= 1.2D+00
20033
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20034
----- ------------ --------------- ----- ------------ ---------------
20035
3 0.601366 1 P s 4 -0.438491 1 P s
20038
Vector 7 Occ=1.000000D+00 E=-2.303441D-01
20039
MO Center= 3.3D-17, -2.9D-17, -6.4D-16, r^2= 1.8D+00
20040
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20041
----- ------------ --------------- ----- ------------ ---------------
20042
10 0.765532 1 P pz 13 -0.342883 1 P pz
20045
Vector 8 Occ=1.000000D+00 E=-2.303441D-01
20046
MO Center= 5.8D-18, 2.7D-17, 1.5D-16, r^2= 1.8D+00
20047
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20048
----- ------------ --------------- ----- ------------ ---------------
20049
8 0.717413 1 P px 11 -0.321331 1 P px
20050
9 -0.279597 1 P py 5 -0.252650 1 P px
20052
Vector 9 Occ=1.000000D+00 E=-2.303441D-01
20053
MO Center= 2.2D-16, 1.3D-16, -3.5D-17, r^2= 1.8D+00
20054
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20055
----- ------------ --------------- ----- ------------ ---------------
20056
9 0.718099 1 P py 12 -0.321638 1 P py
20057
8 0.294614 1 P px 6 -0.252891 1 P py
20059
Vector 10 Occ=0.000000D+00 E= 1.995877D-01
20060
MO Center= 5.1D-16, 1.1D-16, -4.4D-16, r^2= 4.5D+00
20061
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20062
----- ------------ --------------- ----- ------------ ---------------
20063
11 0.941114 1 P px 8 0.838569 1 P px
20064
13 -0.787272 1 P pz 10 -0.701489 1 P pz
20065
5 -0.205395 1 P px 12 0.199690 1 P py
20066
9 0.177931 1 P py 7 0.171819 1 P pz
20068
Vector 11 Occ=0.000000D+00 E= 1.995877D-01
20069
MO Center= 4.0D-16, 1.8D-16, 4.3D-16, r^2= 4.5D+00
20070
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20071
----- ------------ --------------- ----- ------------ ---------------
20072
13 0.960288 1 P pz 10 0.855653 1 P pz
20073
11 0.784386 1 P px 8 0.698918 1 P px
20074
7 -0.209580 1 P pz 5 -0.171190 1 P px
20076
Vector 12 Occ=0.000000D+00 E= 1.995877D-01
20077
MO Center= -6.1D-16, 3.7D-15, 1.2D-16, r^2= 4.5D+00
20078
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20079
----- ------------ --------------- ----- ------------ ---------------
20080
12 1.223739 1 P py 9 1.090399 1 P py
20081
6 -0.267077 1 P py 11 -0.210739 1 P px
20084
Vector 13 Occ=0.000000D+00 E= 2.367306D-01
20085
MO Center= -2.9D-16, -3.9D-15, -3.2D-16, r^2= 3.0D+00
20086
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20087
----- ------------ --------------- ----- ------------ ---------------
20088
4 1.840075 1 P s 3 1.506197 1 P s
20090
Vector 14 Occ=0.000000D+00 E= 5.642342D-01
20091
MO Center= 6.8D-18, 2.3D-17, -2.1D-16, r^2= 8.9D-01
20092
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20093
----- ------------ --------------- ----- ------------ ---------------
20094
16 1.431338 1 P dxz 18 0.967064 1 P dyz
20096
Vector 15 Occ=0.000000D+00 E= 5.642342D-01
20097
MO Center= -6.3D-17, 6.0D-17, 4.6D-16, r^2= 8.9D-01
20098
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20099
----- ------------ --------------- ----- ------------ ---------------
20100
18 1.435707 1 P dyz 16 -0.956249 1 P dxz
20101
15 -0.153323 1 P dxy
20103
Vector 16 Occ=0.000000D+00 E= 5.642342D-01
20104
MO Center= -1.0D-16, 7.8D-18, -3.9D-18, r^2= 8.9D-01
20105
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20106
----- ------------ --------------- ----- ------------ ---------------
20107
15 1.720329 1 P dxy 16 -0.187875 1 P dxz
20109
Vector 17 Occ=0.000000D+00 E= 5.642342D-01
20110
MO Center= 3.9D-17, -1.4D-16, -4.7D-17, r^2= 8.9D-01
20111
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20112
----- ------------ --------------- ----- ------------ ---------------
20113
17 0.969539 1 P dyy 19 -0.696745 1 P dzz
20114
14 -0.272794 1 P dxx
20116
Vector 18 Occ=0.000000D+00 E= 5.642342D-01
20117
MO Center= -1.3D-16, -1.3D-17, -9.3D-17, r^2= 8.9D-01
20118
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20119
----- ------------ --------------- ----- ------------ ---------------
20120
14 0.961570 1 P dxx 19 -0.716798 1 P dzz
20121
17 -0.244772 1 P dyy
20123
Vector 19 Occ=0.000000D+00 E= 3.142934D+00
20124
MO Center= -1.8D-17, 1.4D-17, 3.1D-17, r^2= 7.5D-01
20125
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20126
----- ------------ --------------- ----- ------------ ---------------
20127
3 5.888611 1 P s 14 2.590084 1 P dxx
20128
17 2.590084 1 P dyy 19 2.590084 1 P dzz
20129
2 0.632287 1 P s 1 0.203949 1 P s
20132
DFT Final Beta Molecular Orbital Analysis
20133
-----------------------------------------
20135
Vector 1 Occ=1.000000D+00 E=-7.637816D+01
20136
MO Center= 1.9D-18, -2.5D-18, 1.5D-18, r^2= 4.1D-03
20137
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20138
----- ------------ --------------- ----- ------------ ---------------
20141
Vector 2 Occ=1.000000D+00 E=-6.342601D+00
20142
MO Center= -1.7D-16, -1.1D-16, 2.6D-17, r^2= 9.1D-02
20143
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20144
----- ------------ --------------- ----- ------------ ---------------
20145
2 1.042917 1 P s 1 0.297872 1 P s
20147
Vector 3 Occ=1.000000D+00 E=-4.553526D+00
20148
MO Center= 8.5D-17, 2.8D-17, -3.2D-17, r^2= 8.3D-02
20149
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20150
----- ------------ --------------- ----- ------------ ---------------
20153
Vector 4 Occ=1.000000D+00 E=-4.553526D+00
20154
MO Center= 1.6D-16, 1.0D-16, 9.9D-18, r^2= 8.3D-02
20155
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20156
----- ------------ --------------- ----- ------------ ---------------
20157
5 0.838196 1 P px 6 0.532725 1 P py
20159
Vector 5 Occ=1.000000D+00 E=-4.553526D+00
20160
MO Center= -5.5D-18, -2.5D-17, -1.9D-17, r^2= 8.3D-02
20161
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20162
----- ------------ --------------- ----- ------------ ---------------
20163
6 0.841022 1 P py 5 -0.532495 1 P px
20165
Vector 6 Occ=1.000000D+00 E=-4.371261D-01
20166
MO Center= -1.2D-16, 8.1D-17, 3.4D-16, r^2= 1.2D+00
20167
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20168
----- ------------ --------------- ----- ------------ ---------------
20169
3 0.641541 1 P s 4 -0.457732 1 P s
20172
Vector 7 Occ=0.000000D+00 E=-1.346074D-01
20173
MO Center= -8.7D-17, -1.9D-17, -1.5D-16, r^2= 2.0D+00
20174
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20175
----- ------------ --------------- ----- ------------ ---------------
20176
10 0.713392 1 P pz 13 -0.421196 1 P pz
20179
Vector 8 Occ=0.000000D+00 E=-1.346074D-01
20180
MO Center= 1.2D-16, 1.2D-16, 8.6D-17, r^2= 2.0D+00
20181
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20182
----- ------------ --------------- ----- ------------ ---------------
20183
8 0.534824 1 P px 9 0.472183 1 P py
20184
11 -0.315767 1 P px 12 -0.278783 1 P py
20185
5 -0.192679 1 P px 6 -0.170111 1 P py
20187
Vector 9 Occ=0.000000D+00 E=-1.346074D-01
20188
MO Center= 5.3D-17, -2.8D-17, 6.5D-17, r^2= 2.0D+00
20189
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20190
----- ------------ --------------- ----- ------------ ---------------
20191
9 0.535229 1 P py 8 -0.473104 1 P px
20192
12 -0.316006 1 P py 11 0.279327 1 P px
20193
6 -0.192825 1 P py 5 0.170443 1 P px
20195
Vector 10 Occ=0.000000D+00 E= 2.523118D-01
20196
MO Center= -7.5D-16, -2.2D-18, 3.3D-15, r^2= 4.3D+00
20197
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20198
----- ------------ --------------- ----- ------------ ---------------
20199
13 1.191034 1 P pz 10 1.123655 1 P pz
20200
7 -0.279249 1 P pz 11 -0.266486 1 P px
20203
Vector 11 Occ=0.000000D+00 E= 2.523118D-01
20204
MO Center= -8.4D-15, 5.7D-16, -1.9D-15, r^2= 4.3D+00
20205
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20206
----- ------------ --------------- ----- ------------ ---------------
20207
11 1.189013 1 P px 8 1.121748 1 P px
20208
5 -0.278775 1 P px 13 0.265353 1 P pz
20211
Vector 12 Occ=0.000000D+00 E= 2.523118D-01
20212
MO Center= -4.3D-16, -4.9D-15, -4.7D-17, r^2= 4.3D+00
20213
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20214
----- ------------ --------------- ----- ------------ ---------------
20215
12 1.218214 1 P py 9 1.149297 1 P py
20218
Vector 13 Occ=0.000000D+00 E= 2.998938D-01
20219
MO Center= 9.1D-15, 4.6D-15, -1.3D-15, r^2= 3.0D+00
20220
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20221
----- ------------ --------------- ----- ------------ ---------------
20222
4 1.835360 1 P s 3 1.535363 1 P s
20224
Vector 14 Occ=0.000000D+00 E= 6.763548D-01
20225
MO Center= 3.3D-16, 1.1D-16, -4.7D-17, r^2= 8.9D-01
20226
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20227
----- ------------ --------------- ----- ------------ ---------------
20228
15 1.688762 1 P dxy 16 0.275705 1 P dxz
20229
18 -0.244779 1 P dyz
20231
Vector 15 Occ=0.000000D+00 E= 6.763548D-01
20232
MO Center= 4.8D-17, 3.7D-17, -5.3D-17, r^2= 8.9D-01
20233
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20234
----- ------------ --------------- ----- ------------ ---------------
20235
16 1.687301 1 P dxz 15 -0.234519 1 P dxy
20236
18 0.189678 1 P dyz
20238
Vector 16 Occ=0.000000D+00 E= 6.763548D-01
20239
MO Center= 2.5D-17, -1.1D-16, -3.9D-17, r^2= 8.9D-01
20240
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20241
----- ------------ --------------- ----- ------------ ---------------
20242
18 1.696187 1 P dyz 15 0.280495 1 P dxy
20243
16 -0.169980 1 P dxz
20245
Vector 17 Occ=0.000000D+00 E= 6.763548D-01
20246
MO Center= 1.2D-17, 9.2D-17, -1.3D-16, r^2= 8.9D-01
20247
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20248
----- ------------ --------------- ----- ------------ ---------------
20249
17 0.865211 1 P dyy 19 -0.855315 1 P dzz
20250
16 0.163928 1 P dxz
20252
Vector 18 Occ=0.000000D+00 E= 6.763548D-01
20253
MO Center= 1.8D-16, -2.5D-18, 9.0D-17, r^2= 8.9D-01
20254
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20255
----- ------------ --------------- ----- ------------ ---------------
20256
14 0.991337 1 P dxx 19 -0.516157 1 P dzz
20257
17 -0.475180 1 P dyy
20259
Vector 19 Occ=0.000000D+00 E= 3.199154D+00
20260
MO Center= 2.5D-17, -4.1D-18, 4.8D-18, r^2= 7.6D-01
20261
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20262
----- ------------ --------------- ----- ------------ ---------------
20263
3 5.876837 1 P s 14 2.590703 1 P dxx
20264
17 2.590703 1 P dyy 19 2.590703 1 P dzz
20265
2 0.629142 1 P s 1 0.202916 1 P s
20268
alpha - beta orbital overlaps
20269
-----------------------------
20272
alpha 1 2 3 4 5 6 7 8 9 10
20273
beta 1 2 3 4 5 6 7 9 8 10
20274
overlap 1.000 1.000 0.741 0.722 0.885 1.000 0.981 0.877 0.895 0.783
20277
alpha 11 12 13 14 15 16 17 18 19
20278
beta 11 12 13 15 16 14 17 18 19
20279
overlap 0.777 0.972 1.000 0.857 0.851 0.945 0.958 0.960 1.000
20281
--------------------------
20282
Expectation value of S2:
20283
--------------------------
20284
<S2> = 3.7502 (Exact = 3.7500)
20287
Task times cpu: 5.9s wall: 5.9s
20290
NWChem Input Module
20291
-------------------
20294
pbe96 is a nonlocal functional; adding pw91lda local functional.
20300
int_init: cando_txs set to always be F
20301
Caching 1-el integrals
20303
General Information
20304
-------------------
20305
SCF calculation type: DFT
20306
Wavefunction type: spin polarized.
20308
No. of electrons : 15
20309
Alpha electrons : 9
20312
Spin multiplicity: 4
20313
Use of symmetry is: off; symmetry adaption is: off
20314
Maximum number of iterations: 30
20315
AO basis - number of functions: 19
20316
number of shells: 8
20317
Convergence on energy requested: 1.00D-06
20318
Convergence on density requested: 1.00D-05
20319
Convergence on gradient requested: 5.00D-04
20323
RPBE Exchange Functional 1.000
20324
Perdew 1991 LDA Correlation Functional 1.000 local
20325
PerdewBurkeErnz. Correlation Functional 1.000 non-local
20329
Grid used for XC integration: medium
20330
Radial quadrature: Mura-Knowles
20331
Angular quadrature: Lebedev.
20332
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
20333
--- ---------- --------- --------- ---------
20335
Grid pruning is: on
20336
Number of quadrature shells: 88
20337
Spatial weights used: Erf1
20339
Convergence Information
20340
-----------------------
20341
Convergence aids based upon iterative change in
20342
total energy or number of iterations.
20343
Levelshifting, if invoked, occurs when the
20344
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
20345
DIIS, if invoked, will attempt to extrapolate
20346
using up to (NFOCK): 10 stored Fock matrices.
20348
Damping( 0%) Levelshifting(0.5) DIIS
20349
--------------- ------------------- ---------------
20350
dE on: start ASAP start
20351
dE off: 2 iters 30 iters 30 iters
20354
Screening Tolerance Information
20355
-------------------------------
20356
Density screening/tol_rho: 1.00D-10
20357
AO Gaussian exp screening on grid/accAOfunc: 14
20358
CD Gaussian exp screening on grid/accCDfunc: 20
20359
XC Gaussian exp screening on grid/accXCfunc: 20
20360
Schwarz screening/accCoul: 1.00D-08
20363
Superposition of Atomic Density Guess
20364
-------------------------------------
20366
Sum of atomic energies: -340.59105084
20368
Non-variational initial energy
20369
------------------------------
20371
Total energy = -340.302856
20372
1-e energy = -471.084403
20373
2-e energy = 130.781547
20377
Time after variat. SCF: 311.6
20378
Time prior to 1st pass: 311.6
20380
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
20381
Record size in doubles = 12289 No. of grid_pts per rec = 3070
20382
Max. records in memory = 20 Max. recs in file = 56134
20385
Memory utilization after 1st SCF pass:
20386
Heap Space remaining (MW): 12.86 12860840
20387
Stack Space remaining (MW): 13.11 13106944
20389
convergence iter energy DeltaE RMS-Dens Diis-err time
20390
---------------- ----- ----------------- --------- --------- --------- ------
20391
d= 0,ls=0.0,diis 1 -341.1711283767 -3.41D+02 2.67D-02 3.91D-02 312.6
20394
d= 0,ls=0.0,diis 2 -341.1861369572 -1.50D-02 1.11D-02 5.88D-03 313.6
20396
d= 0,ls=0.0,diis 3 -341.1901121826 -3.98D-03 4.02D-03 6.11D-04 314.6
20398
d= 0,ls=0.0,diis 4 -341.1903249657 -2.13D-04 1.54D-03 2.13D-04 315.5
20400
d= 0,ls=0.0,diis 5 -341.1904535910 -1.29D-04 2.84D-05 5.25D-08 316.5
20402
d= 0,ls=0.0,diis 6 -341.1904536272 -3.61D-08 1.37D-06 1.94D-10 317.5
20406
Total DFT energy = -341.190453627159
20407
One electron energy = -471.372733558128
20408
Coulomb energy = 153.278914185386
20409
Exchange-Corr. energy = -23.096634254417
20410
Nuclear repulsion energy = 0.000000000000
20412
Numeric. integr. density = 14.999999989382
20414
Total iterative time = 5.9s
20418
DFT Final Alpha Molecular Orbital Analysis
20419
------------------------------------------
20421
Vector 1 Occ=1.000000D+00 E=-7.639573D+01
20422
MO Center= -4.8D-18, 2.7D-19, 2.9D-18, r^2= 4.1D-03
20423
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20424
----- ------------ --------------- ----- ------------ ---------------
20427
Vector 2 Occ=1.000000D+00 E=-6.354861D+00
20428
MO Center= 2.2D-16, 1.6D-16, -2.0D-16, r^2= 9.1D-02
20429
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20430
----- ------------ --------------- ----- ------------ ---------------
20431
2 1.043092 1 P s 1 0.297944 1 P s
20433
Vector 3 Occ=1.000000D+00 E=-4.568423D+00
20434
MO Center= -1.3D-18, -1.8D-16, -2.6D-18, r^2= 8.3D-02
20435
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20436
----- ------------ --------------- ----- ------------ ---------------
20437
6 0.928809 1 P py 7 0.256939 1 P pz
20440
Vector 4 Occ=1.000000D+00 E=-4.568423D+00
20441
MO Center= -8.0D-17, -1.7D-18, 2.4D-17, r^2= 8.3D-02
20442
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20443
----- ------------ --------------- ----- ------------ ---------------
20444
5 0.950132 1 P px 6 -0.280577 1 P py
20446
Vector 5 Occ=1.000000D+00 E=-4.568423D+00
20447
MO Center= -4.5D-17, -2.2D-17, 2.2D-16, r^2= 8.3D-02
20448
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20449
----- ------------ --------------- ----- ------------ ---------------
20450
7 0.956795 1 P pz 6 -0.221565 1 P py
20453
Vector 6 Occ=1.000000D+00 E=-5.406183D-01
20454
MO Center= -3.1D-16, 2.9D-17, 5.5D-16, r^2= 1.2D+00
20455
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20456
----- ------------ --------------- ----- ------------ ---------------
20457
3 0.598991 1 P s 4 -0.438068 1 P s
20460
Vector 7 Occ=1.000000D+00 E=-2.305512D-01
20461
MO Center= -4.6D-17, -4.8D-17, -4.4D-16, r^2= 1.8D+00
20462
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20463
----- ------------ --------------- ----- ------------ ---------------
20464
10 0.764172 1 P pz 13 -0.342774 1 P pz
20467
Vector 8 Occ=1.000000D+00 E=-2.305512D-01
20468
MO Center= 4.8D-16, -1.5D-16, -9.4D-17, r^2= 1.8D+00
20469
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20470
----- ------------ --------------- ----- ------------ ---------------
20471
8 0.765372 1 P px 11 -0.343312 1 P px
20474
Vector 9 Occ=1.000000D+00 E=-2.305512D-01
20475
MO Center= -8.7D-17, 2.7D-17, -4.6D-17, r^2= 1.8D+00
20476
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20477
----- ------------ --------------- ----- ------------ ---------------
20478
9 0.761195 1 P py 12 -0.341439 1 P py
20481
Vector 10 Occ=0.000000D+00 E= 1.982013D-01
20482
MO Center= -1.1D-16, 1.4D-16, 1.6D-15, r^2= 4.5D+00
20483
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20484
----- ------------ --------------- ----- ------------ ---------------
20485
13 1.229267 1 P pz 10 1.095643 1 P pz
20486
7 -0.268295 1 P pz 12 0.172436 1 P py
20489
Vector 11 Occ=0.000000D+00 E= 1.982013D-01
20490
MO Center= -6.7D-15, -6.2D-15, 5.1D-16, r^2= 4.5D+00
20491
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20492
----- ------------ --------------- ----- ------------ ---------------
20493
11 0.915575 1 P px 12 0.837915 1 P py
20494
8 0.816050 1 P px 9 0.746832 1 P py
20495
5 -0.199830 1 P px 6 -0.182880 1 P py
20497
Vector 12 Occ=0.000000D+00 E= 1.982013D-01
20498
MO Center= -6.4D-15, 6.8D-15, -1.6D-15, r^2= 4.5D+00
20499
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20500
----- ------------ --------------- ----- ------------ ---------------
20501
12 -0.901819 1 P py 11 0.838185 1 P px
20502
9 -0.803789 1 P py 8 0.747072 1 P px
20503
6 0.196828 1 P py 5 -0.182939 1 P px
20504
13 0.171121 1 P pz 10 0.152520 1 P pz
20506
Vector 13 Occ=0.000000D+00 E= 2.377641D-01
20507
MO Center= 1.3D-14, -8.0D-16, -7.5D-16, r^2= 3.0D+00
20508
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20509
----- ------------ --------------- ----- ------------ ---------------
20510
4 1.840176 1 P s 3 1.505158 1 P s
20512
Vector 14 Occ=0.000000D+00 E= 5.638197D-01
20513
MO Center= 3.7D-17, 2.9D-16, 1.4D-16, r^2= 8.9D-01
20514
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20515
----- ------------ --------------- ----- ------------ ---------------
20516
18 1.721031 1 P dyz
20518
Vector 15 Occ=0.000000D+00 E= 5.638197D-01
20519
MO Center= 1.1D-16, 3.0D-16, 3.6D-17, r^2= 8.9D-01
20520
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20521
----- ------------ --------------- ----- ------------ ---------------
20522
15 1.705511 1 P dxy 16 0.162548 1 P dxz
20524
Vector 16 Occ=0.000000D+00 E= 5.638197D-01
20525
MO Center= 2.5D-16, -9.9D-17, 5.9D-16, r^2= 8.9D-01
20526
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20527
----- ------------ --------------- ----- ------------ ---------------
20528
16 1.716759 1 P dxz
20530
Vector 17 Occ=0.000000D+00 E= 5.638197D-01
20531
MO Center= -1.4D-16, 2.8D-16, -1.2D-17, r^2= 8.9D-01
20532
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20533
----- ------------ --------------- ----- ------------ ---------------
20534
17 -0.880012 1 P dyy 14 0.829086 1 P dxx
20535
15 -0.246237 1 P dxy
20537
Vector 18 Occ=0.000000D+00 E= 5.638197D-01
20538
MO Center= 8.8D-17, -7.9D-17, 7.3D-17, r^2= 8.9D-01
20539
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20540
----- ------------ --------------- ----- ------------ ---------------
20541
19 0.996211 1 P dzz 14 -0.543812 1 P dxx
20542
17 -0.452399 1 P dyy
20544
Vector 19 Occ=0.000000D+00 E= 3.144899D+00
20545
MO Center= -4.9D-17, -2.3D-17, 9.3D-17, r^2= 7.5D-01
20546
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20547
----- ------------ --------------- ----- ------------ ---------------
20548
3 5.889105 1 P s 14 2.590046 1 P dxx
20549
17 2.590046 1 P dyy 19 2.590046 1 P dzz
20550
2 0.632170 1 P s 1 0.203892 1 P s
20553
DFT Final Beta Molecular Orbital Analysis
20554
-----------------------------------------
20556
Vector 1 Occ=1.000000D+00 E=-7.638491D+01
20557
MO Center= 9.8D-19, -2.2D-18, -5.0D-19, r^2= 4.1D-03
20558
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20559
----- ------------ --------------- ----- ------------ ---------------
20562
Vector 2 Occ=1.000000D+00 E=-6.345004D+00
20563
MO Center= -6.9D-17, -1.2D-16, 1.3D-16, r^2= 9.1D-02
20564
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20565
----- ------------ --------------- ----- ------------ ---------------
20566
2 1.043126 1 P s 1 0.297898 1 P s
20568
Vector 3 Occ=1.000000D+00 E=-4.553797D+00
20569
MO Center= 1.4D-16, 5.8D-17, -5.6D-17, r^2= 8.3D-02
20570
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20571
----- ------------ --------------- ----- ------------ ---------------
20572
5 0.677712 1 P px 7 -0.543535 1 P pz
20575
Vector 4 Occ=1.000000D+00 E=-4.553797D+00
20576
MO Center= 6.7D-19, 3.5D-19, -1.4D-16, r^2= 8.3D-02
20577
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20578
----- ------------ --------------- ----- ------------ ---------------
20579
7 0.824051 1 P pz 6 0.439632 1 P py
20582
Vector 5 Occ=1.000000D+00 E=-4.553797D+00
20583
MO Center= -5.5D-17, 5.7D-17, -2.1D-17, r^2= 8.3D-02
20584
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20585
----- ------------ --------------- ----- ------------ ---------------
20586
6 0.749298 1 P py 5 -0.642685 1 P px
20588
Vector 6 Occ=1.000000D+00 E=-4.365347D-01
20589
MO Center= 9.8D-17, -3.1D-17, 9.7D-17, r^2= 1.2D+00
20590
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20591
----- ------------ --------------- ----- ------------ ---------------
20592
3 0.637842 1 P s 4 -0.461617 1 P s
20595
Vector 7 Occ=0.000000D+00 E=-1.350205D-01
20596
MO Center= -1.2D-16, -7.8D-17, -2.1D-16, r^2= 2.0D+00
20597
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20598
----- ------------ --------------- ----- ------------ ---------------
20599
10 0.641177 1 P pz 13 -0.389685 1 P pz
20600
9 0.267892 1 P py 7 -0.231677 1 P pz
20601
12 -0.162815 1 P py
20603
Vector 8 Occ=0.000000D+00 E=-1.350205D-01
20604
MO Center= 1.3D-16, 8.9D-17, -9.6D-17, r^2= 2.0D+00
20605
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20606
----- ------------ --------------- ----- ------------ ---------------
20607
9 0.508490 1 P py 8 0.394565 1 P px
20608
12 -0.309043 1 P py 10 -0.292462 1 P pz
20609
11 -0.239803 1 P px 6 -0.183733 1 P py
20612
Vector 9 Occ=0.000000D+00 E=-1.350205D-01
20613
MO Center= -5.4D-17, -3.1D-16, 6.6D-17, r^2= 2.0D+00
20614
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20615
----- ------------ --------------- ----- ------------ ---------------
20616
8 0.572007 1 P px 9 -0.411643 1 P py
20617
11 -0.347646 1 P px 12 0.250182 1 P py
20620
Vector 10 Occ=0.000000D+00 E= 2.504354D-01
20621
MO Center= -3.9D-16, -7.6D-17, 1.1D-15, r^2= 4.3D+00
20622
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20623
----- ------------ --------------- ----- ------------ ---------------
20624
13 1.099657 1 P pz 10 1.043932 1 P pz
20625
11 -0.521062 1 P px 8 -0.494658 1 P px
20628
Vector 11 Occ=0.000000D+00 E= 2.504354D-01
20629
MO Center= -3.2D-15, 1.6D-16, -1.6D-15, r^2= 4.3D+00
20630
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20631
----- ------------ --------------- ----- ------------ ---------------
20632
11 1.100591 1 P px 8 1.044819 1 P px
20633
13 0.519885 1 P pz 10 0.493540 1 P pz
20636
Vector 12 Occ=0.000000D+00 E= 2.504354D-01
20637
MO Center= -6.7D-18, -1.0D-15, -2.0D-17, r^2= 4.3D+00
20638
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20639
----- ------------ --------------- ----- ------------ ---------------
20640
12 1.216280 1 P py 9 1.154645 1 P py
20643
Vector 13 Occ=0.000000D+00 E= 2.954783D-01
20644
MO Center= 3.4D-15, 1.1D-15, 4.6D-16, r^2= 3.0D+00
20645
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20646
----- ------------ --------------- ----- ------------ ---------------
20647
4 1.834403 1 P s 3 1.530417 1 P s
20649
Vector 14 Occ=0.000000D+00 E= 6.773045D-01
20650
MO Center= 2.3D-16, -2.2D-18, 9.3D-17, r^2= 8.9D-01
20651
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20652
----- ------------ --------------- ----- ------------ ---------------
20653
16 1.356990 1 P dxz 15 -0.969751 1 P dxy
20654
18 -0.466128 1 P dyz
20656
Vector 15 Occ=0.000000D+00 E= 6.773045D-01
20657
MO Center= -4.0D-16, -2.1D-16, -2.5D-17, r^2= 8.9D-01
20658
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20659
----- ------------ --------------- ----- ------------ ---------------
20660
15 1.116797 1 P dxy 16 1.066667 1 P dxz
20661
18 0.783678 1 P dyz
20663
Vector 16 Occ=0.000000D+00 E= 6.773045D-01
20664
MO Center= 7.9D-17, 3.4D-16, -1.4D-16, r^2= 8.9D-01
20665
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20666
----- ------------ --------------- ----- ------------ ---------------
20667
18 1.472347 1 P dyz 15 -0.901164 1 P dxy
20669
Vector 17 Occ=0.000000D+00 E= 6.773045D-01
20670
MO Center= 4.3D-16, 6.2D-16, 2.6D-17, r^2= 8.9D-01
20671
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20672
----- ------------ --------------- ----- ------------ ---------------
20673
17 0.998563 1 P dyy 19 -0.541434 1 P dzz
20674
14 -0.457129 1 P dxx
20676
Vector 18 Occ=0.000000D+00 E= 6.773045D-01
20677
MO Center= -7.1D-17, -1.7D-17, -2.2D-17, r^2= 8.9D-01
20678
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20679
----- ------------ --------------- ----- ------------ ---------------
20680
14 0.889310 1 P dxx 19 -0.840353 1 P dzz
20682
Vector 19 Occ=0.000000D+00 E= 3.199285D+00
20683
MO Center= 7.3D-17, -1.0D-18, 9.6D-17, r^2= 7.5D-01
20684
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20685
----- ------------ --------------- ----- ------------ ---------------
20686
3 5.878520 1 P s 14 2.590567 1 P dxx
20687
17 2.590567 1 P dyy 19 2.590567 1 P dzz
20688
2 0.629016 1 P s 1 0.202923 1 P s
20691
alpha - beta orbital overlaps
20692
-----------------------------
20695
alpha 1 2 3 4 5 6 7 8 9 10
20696
beta 1 2 4 5 3 6 7 9 8 10
20697
overlap 1.000 1.000 0.712 0.841 0.744 1.000 0.968 0.876 0.848 0.908
20700
alpha 11 12 13 14 15 16 17 18 19
20701
beta 12 12 13 16 15 14 17 18 19
20702
overlap 0.677 0.709 1.000 0.867 0.717 0.845 0.859 0.867 1.000
20704
--------------------------
20705
Expectation value of S2:
20706
--------------------------
20707
<S2> = 3.7503 (Exact = 3.7500)
20710
Task times cpu: 6.0s wall: 6.0s
20713
NWChem Input Module
20714
-------------------
20722
int_init: cando_txs set to always be F
20723
Caching 1-el integrals
20725
General Information
20726
-------------------
20727
SCF calculation type: DFT
20728
Wavefunction type: spin polarized.
20730
No. of electrons : 15
20731
Alpha electrons : 9
20734
Spin multiplicity: 4
20735
Use of symmetry is: off; symmetry adaption is: off
20736
Maximum number of iterations: 30
20737
AO basis - number of functions: 19
20738
number of shells: 8
20739
Convergence on energy requested: 1.00D-06
20740
Convergence on density requested: 1.00D-05
20741
Convergence on gradient requested: 5.00D-04
20745
dlDF Method XC Functional
20746
Hartree-Fock (Exact) Exchange 0.614
20747
dlDF Exchange Functional 0.386
20748
dlDF Correlation Potential 1.000
20752
Grid used for XC integration: medium
20753
Radial quadrature: Mura-Knowles
20754
Angular quadrature: Lebedev.
20755
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
20756
--- ---------- --------- --------- ---------
20758
Grid pruning is: on
20759
Number of quadrature shells: 88
20760
Spatial weights used: Erf1
20762
Convergence Information
20763
-----------------------
20764
Convergence aids based upon iterative change in
20765
total energy or number of iterations.
20766
Levelshifting, if invoked, occurs when the
20767
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
20768
DIIS, if invoked, will attempt to extrapolate
20769
using up to (NFOCK): 10 stored Fock matrices.
20771
Damping( 0%) Levelshifting(0.5) DIIS
20772
--------------- ------------------- ---------------
20773
dE on: start ASAP start
20774
dE off: 2 iters 30 iters 30 iters
20777
Screening Tolerance Information
20778
-------------------------------
20779
Density screening/tol_rho: 1.00D-10
20780
AO Gaussian exp screening on grid/accAOfunc: 14
20781
CD Gaussian exp screening on grid/accCDfunc: 20
20782
XC Gaussian exp screening on grid/accXCfunc: 20
20783
Schwarz screening/accCoul: 1.00D-08
20786
Superposition of Atomic Density Guess
20787
-------------------------------------
20789
Sum of atomic energies: -340.59105084
20791
Non-variational initial energy
20792
------------------------------
20794
Total energy = -340.302856
20795
1-e energy = -471.084403
20796
2-e energy = 130.781547
20800
Time after variat. SCF: 317.6
20801
Time prior to 1st pass: 317.6
20803
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
20804
Record size in doubles = 12289 No. of grid_pts per rec = 3070
20805
Max. records in memory = 20 Max. recs in file = 56134
20808
Memory utilization after 1st SCF pass:
20809
Heap Space remaining (MW): 12.86 12860840
20810
Stack Space remaining (MW): 13.11 13106944
20812
convergence iter energy DeltaE RMS-Dens Diis-err time
20813
---------------- ----- ----------------- --------- --------- --------- ------
20814
d= 0,ls=0.0,diis 1 -342.1136803107 -3.42D+02 2.25D-02 3.12D-02 319.0
20817
d= 0,ls=0.0,diis 2 -342.1388813409 -2.52D-02 2.60D-03 8.16D-04 320.3
20819
d= 0,ls=0.0,diis 3 -342.1398543496 -9.73D-04 9.69D-04 5.68D-05 321.7
20821
d= 0,ls=0.0,diis 4 -342.1398967967 -4.24D-05 9.16D-05 9.67D-07 323.1
20823
d= 0,ls=0.0,diis 5 -342.1398986635 -1.87D-06 4.58D-05 1.27D-07 324.4
20825
d= 0,ls=0.0,diis 6 -342.1398987539 -9.04D-08 1.07D-06 7.41D-11 325.8
20829
Total DFT energy = -342.139898753865
20830
One electron energy = -471.677198959902
20831
Coulomb energy = 153.625957432969
20832
Exchange-Corr. energy = -24.088657226933
20833
Nuclear repulsion energy = 0.000000000000
20835
Numeric. integr. density = 14.999999991017
20837
Total iterative time = 8.2s
20841
DFT Final Alpha Molecular Orbital Analysis
20842
------------------------------------------
20844
Vector 1 Occ=1.000000D+00 E=-7.858912D+01
20845
MO Center= 8.2D-19, 8.8D-18, 2.9D-18, r^2= 4.1D-03
20846
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20847
----- ------------ --------------- ----- ------------ ---------------
20850
Vector 2 Occ=1.000000D+00 E=-7.060243D+00
20851
MO Center= -3.0D-17, 4.8D-17, -7.7D-17, r^2= 8.9D-02
20852
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20853
----- ------------ --------------- ----- ------------ ---------------
20854
2 1.048529 1 P s 1 0.299542 1 P s
20856
Vector 3 Occ=1.000000D+00 E=-5.104688D+00
20857
MO Center= -1.1D-16, 2.8D-17, 6.8D-17, r^2= 8.2D-02
20858
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20859
----- ------------ --------------- ----- ------------ ---------------
20860
7 -0.644833 1 P pz 5 0.622494 1 P px
20863
Vector 4 Occ=1.000000D+00 E=-5.104688D+00
20864
MO Center= 6.1D-17, -2.1D-17, 2.7D-17, r^2= 8.2D-02
20865
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20866
----- ------------ --------------- ----- ------------ ---------------
20867
5 0.776812 1 P px 7 0.562467 1 P pz
20870
Vector 5 Occ=1.000000D+00 E=-5.104688D+00
20871
MO Center= 2.3D-17, -3.0D-18, 2.8D-17, r^2= 8.2D-02
20872
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20873
----- ------------ --------------- ----- ------------ ---------------
20874
6 0.852872 1 P py 7 0.513367 1 P pz
20876
Vector 6 Occ=1.000000D+00 E=-7.253425D-01
20877
MO Center= 1.9D-16, -1.8D-16, -2.7D-17, r^2= 1.2D+00
20878
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20879
----- ------------ --------------- ----- ------------ ---------------
20880
3 0.593384 1 P s 4 -0.430612 1 P s
20883
Vector 7 Occ=1.000000D+00 E=-3.362921D-01
20884
MO Center= -1.1D-17, 4.0D-17, -4.5D-17, r^2= 1.7D+00
20885
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20886
----- ------------ --------------- ----- ------------ ---------------
20887
10 0.611330 1 P pz 8 0.458630 1 P px
20888
9 0.248882 1 P py 13 -0.245974 1 P pz
20889
7 -0.209119 1 P pz 11 -0.184534 1 P px
20892
Vector 8 Occ=1.000000D+00 E=-3.362921D-01
20893
MO Center= -8.8D-17, 1.0D-16, 4.6D-17, r^2= 1.7D+00
20894
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20895
----- ------------ --------------- ----- ------------ ---------------
20896
8 0.648645 1 P px 10 -0.361343 1 P pz
20897
9 -0.307732 1 P py 11 -0.260988 1 P px
20900
Vector 9 Occ=1.000000D+00 E=-3.362921D-01
20901
MO Center= 8.9D-17, 1.4D-16, 5.9D-17, r^2= 1.7D+00
20902
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20903
----- ------------ --------------- ----- ------------ ---------------
20904
9 0.699548 1 P py 10 -0.376451 1 P pz
20905
12 -0.281469 1 P py 6 -0.239296 1 P py
20908
Vector 10 Occ=0.000000D+00 E= 2.799904D-01
20909
MO Center= -1.5D-16, 1.9D-16, 1.4D-18, r^2= 4.6D+00
20910
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20911
----- ------------ --------------- ----- ------------ ---------------
20912
12 1.248183 1 P py 9 1.089297 1 P py
20915
Vector 11 Occ=0.000000D+00 E= 2.799904D-01
20916
MO Center= -7.1D-16, -2.1D-17, 9.6D-18, r^2= 4.6D+00
20917
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20918
----- ------------ --------------- ----- ------------ ---------------
20919
11 1.241692 1 P px 8 1.083632 1 P px
20922
Vector 12 Occ=0.000000D+00 E= 2.799904D-01
20923
MO Center= 1.3D-16, -3.8D-17, 1.6D-15, r^2= 4.6D+00
20924
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20925
----- ------------ --------------- ----- ------------ ---------------
20926
13 1.243058 1 P pz 10 1.084825 1 P pz
20929
Vector 13 Occ=0.000000D+00 E= 3.293109D-01
20930
MO Center= 5.0D-16, -1.0D-16, -1.8D-15, r^2= 3.0D+00
20931
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20932
----- ------------ --------------- ----- ------------ ---------------
20933
4 1.841971 1 P s 3 1.460458 1 P s
20934
14 -0.150719 1 P dxx 17 -0.150719 1 P dyy
20935
19 -0.150719 1 P dzz
20937
Vector 14 Occ=0.000000D+00 E= 7.017973D-01
20938
MO Center= 9.3D-17, 4.2D-17, -3.1D-17, r^2= 8.9D-01
20939
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20940
----- ------------ --------------- ----- ------------ ---------------
20941
14 0.979700 1 P dxx 19 -0.656141 1 P dzz
20942
17 -0.323560 1 P dyy
20944
Vector 15 Occ=0.000000D+00 E= 7.017973D-01
20945
MO Center= 1.5D-18, 6.5D-18, -5.6D-17, r^2= 8.9D-01
20946
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20947
----- ------------ --------------- ----- ------------ ---------------
20948
18 1.723470 1 P dyz 16 -0.160476 1 P dxz
20950
Vector 16 Occ=0.000000D+00 E= 7.017973D-01
20951
MO Center= 5.8D-16, 7.6D-17, -1.8D-16, r^2= 8.9D-01
20952
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20953
----- ------------ --------------- ----- ------------ ---------------
20954
16 1.377526 1 P dxz 15 -1.037478 1 P dxy
20956
Vector 17 Occ=0.000000D+00 E= 7.017973D-01
20957
MO Center= -1.2D-16, 3.4D-16, 2.2D-16, r^2= 8.9D-01
20958
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20959
----- ------------ --------------- ----- ------------ ---------------
20960
15 1.380367 1 P dxy 16 1.034547 1 P dxz
20962
Vector 18 Occ=0.000000D+00 E= 7.017973D-01
20963
MO Center= 1.2D-17, 2.2D-16, 1.5D-17, r^2= 8.9D-01
20964
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20965
----- ------------ --------------- ----- ------------ ---------------
20966
17 0.943228 1 P dyy 19 -0.754319 1 P dzz
20967
14 -0.188909 1 P dxx
20969
Vector 19 Occ=0.000000D+00 E= 3.357312D+00
20970
MO Center= 3.0D-17, 2.6D-17, 3.0D-17, r^2= 7.4D-01
20971
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20972
----- ------------ --------------- ----- ------------ ---------------
20973
3 5.900531 1 P s 14 2.588857 1 P dxx
20974
17 2.588857 1 P dyy 19 2.588857 1 P dzz
20975
2 0.628262 1 P s 1 0.202654 1 P s
20978
DFT Final Beta Molecular Orbital Analysis
20979
-----------------------------------------
20981
Vector 1 Occ=1.000000D+00 E=-7.857255D+01
20982
MO Center= 1.8D-18, -2.6D-18, -4.8D-18, r^2= 4.1D-03
20983
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20984
----- ------------ --------------- ----- ------------ ---------------
20987
Vector 2 Occ=1.000000D+00 E=-7.050100D+00
20988
MO Center= -4.4D-17, -5.9D-17, 1.4D-16, r^2= 8.9D-02
20989
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20990
----- ------------ --------------- ----- ------------ ---------------
20991
2 1.047132 1 P s 1 0.298891 1 P s
20993
Vector 3 Occ=1.000000D+00 E=-5.082122D+00
20994
MO Center= 4.7D-17, 4.4D-17, -9.3D-17, r^2= 8.3D-02
20995
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
20996
----- ------------ --------------- ----- ------------ ---------------
20997
7 0.727975 1 P pz 5 0.680804 1 P px
20999
Vector 4 Occ=1.000000D+00 E=-5.082122D+00
21000
MO Center= 1.3D-16, -6.9D-17, -8.7D-17, r^2= 8.3D-02
21001
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21002
----- ------------ --------------- ----- ------------ ---------------
21003
5 0.709929 1 P px 7 -0.669223 1 P pz
21006
Vector 5 Occ=1.000000D+00 E=-5.082122D+00
21007
MO Center= 3.7D-18, 2.9D-17, 1.8D-17, r^2= 8.3D-02
21008
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21009
----- ------------ --------------- ----- ------------ ---------------
21010
6 0.975451 1 P py 5 0.162180 1 P px
21012
Vector 6 Occ=1.000000D+00 E=-5.492249D-01
21013
MO Center= -1.4D-16, 1.7D-17, -1.9D-16, r^2= 1.3D+00
21014
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21015
----- ------------ --------------- ----- ------------ ---------------
21016
3 0.624158 1 P s 4 -0.534772 1 P s
21019
Vector 7 Occ=0.000000D+00 E=-8.735040D-02
21020
MO Center= -8.2D-17, 1.8D-16, -8.4D-18, r^2= 2.8D+00
21021
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21022
----- ------------ --------------- ----- ------------ ---------------
21023
12 0.628151 1 P py 9 -0.424780 1 P py
21024
11 -0.218912 1 P px 6 0.176684 1 P py
21026
Vector 8 Occ=0.000000D+00 E=-8.735040D-02
21027
MO Center= -5.7D-17, -2.6D-17, 5.0D-17, r^2= 2.8D+00
21028
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21029
----- ------------ --------------- ----- ------------ ---------------
21030
13 0.472985 1 P pz 11 -0.424788 1 P px
21031
10 -0.319851 1 P pz 8 0.287258 1 P px
21032
12 -0.215104 1 P py
21034
Vector 9 Occ=0.000000D+00 E=-8.735040D-02
21035
MO Center= 2.4D-16, 6.6D-17, 2.5D-16, r^2= 2.8D+00
21036
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21037
----- ------------ --------------- ----- ------------ ---------------
21038
11 0.471234 1 P px 13 0.467741 1 P pz
21039
8 -0.318667 1 P px 10 -0.316305 1 P pz
21041
Vector 10 Occ=0.000000D+00 E= 2.779225D-01
21042
MO Center= 4.8D-15, -2.6D-16, -3.6D-15, r^2= 2.9D+00
21043
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21044
----- ------------ --------------- ----- ------------ ---------------
21045
4 1.814344 1 P s 3 1.451504 1 P s
21046
14 -0.170054 1 P dxx 17 -0.170054 1 P dyy
21047
19 -0.170054 1 P dzz
21049
Vector 11 Occ=0.000000D+00 E= 2.975709D-01
21050
MO Center= -3.1D-15, 2.4D-15, -1.5D-16, r^2= 3.5D+00
21051
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21052
----- ------------ --------------- ----- ------------ ---------------
21053
8 1.022188 1 P px 11 0.883205 1 P px
21054
9 -0.764641 1 P py 12 -0.660676 1 P py
21055
5 -0.265675 1 P px 6 0.198736 1 P py
21057
Vector 12 Occ=0.000000D+00 E= 2.975709D-01
21058
MO Center= -1.5D-15, -2.1D-15, -2.9D-17, r^2= 3.5D+00
21059
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21060
----- ------------ --------------- ----- ------------ ---------------
21061
9 1.022396 1 P py 12 0.883385 1 P py
21062
8 0.764908 1 P px 11 0.660907 1 P px
21063
6 -0.265729 1 P py 5 -0.198806 1 P px
21065
Vector 13 Occ=0.000000D+00 E= 2.975709D-01
21066
MO Center= -2.1D-16, 5.0D-17, 3.5D-15, r^2= 3.5D+00
21067
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21068
----- ------------ --------------- ----- ------------ ---------------
21069
10 1.276530 1 P pz 13 1.102965 1 P pz
21072
Vector 14 Occ=0.000000D+00 E= 8.220674D-01
21073
MO Center= 5.9D-17, 1.0D-16, 1.9D-16, r^2= 8.9D-01
21074
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21075
----- ------------ --------------- ----- ------------ ---------------
21076
18 -1.205746 1 P dyz 16 1.115090 1 P dxz
21077
15 -0.545896 1 P dxy
21079
Vector 15 Occ=0.000000D+00 E= 8.220674D-01
21080
MO Center= 1.6D-16, 2.0D-16, 2.1D-17, r^2= 8.9D-01
21081
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21082
----- ------------ --------------- ----- ------------ ---------------
21083
18 1.224804 1 P dyz 16 1.128472 1 P dxz
21084
15 -0.404877 1 P dxy
21086
Vector 16 Occ=0.000000D+00 E= 8.220674D-01
21087
MO Center= -1.3D-16, 4.1D-17, 2.5D-17, r^2= 8.9D-01
21088
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21089
----- ------------ --------------- ----- ------------ ---------------
21090
15 1.589903 1 P dxy 16 0.677999 1 P dxz
21092
Vector 17 Occ=0.000000D+00 E= 8.220674D-01
21093
MO Center= -2.2D-16, -1.7D-16, 1.5D-16, r^2= 8.9D-01
21094
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21095
----- ------------ --------------- ----- ------------ ---------------
21096
14 0.959200 1 P dxx 17 -0.695079 1 P dyy
21097
19 -0.264121 1 P dzz 18 0.154576 1 P dyz
21098
16 0.153050 1 P dxz
21100
Vector 18 Occ=0.000000D+00 E= 8.220674D-01
21101
MO Center= -7.9D-17, 2.2D-16, -1.9D-16, r^2= 8.9D-01
21102
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21103
----- ------------ --------------- ----- ------------ ---------------
21104
19 0.958937 1 P dzz 17 -0.715948 1 P dyy
21105
14 -0.242989 1 P dxx
21107
Vector 19 Occ=0.000000D+00 E= 3.361265D+00
21108
MO Center= -4.9D-18, 1.1D-17, -5.7D-18, r^2= 7.3D-01
21109
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21110
----- ------------ --------------- ----- ------------ ---------------
21111
3 5.899755 1 P s 14 2.587795 1 P dxx
21112
17 2.587795 1 P dyy 19 2.587795 1 P dzz
21113
2 0.624401 1 P s 1 0.202292 1 P s
21116
alpha - beta orbital overlaps
21117
-----------------------------
21120
alpha 1 2 3 4 5 6 7 8 9 10
21121
beta 1 2 4 3 5 6 9 8 8 12
21122
overlap 1.000 1.000 0.788 0.948 0.760 0.998 0.934 0.675 0.675 0.736
21125
alpha 11 12 13 14 15 16 17 18 19
21126
beta 11 13 10 17 14 15 16 18 19
21127
overlap 0.728 0.950 0.998 0.897 0.741 0.705 0.960 0.900 1.000
21129
--------------------------
21130
Expectation value of S2:
21131
--------------------------
21132
<S2> = 3.7536 (Exact = 3.7500)
21135
Task times cpu: 8.3s wall: 8.3s
21138
NWChem Input Module
21139
-------------------
21147
int_init: cando_txs set to always be F
21148
Caching 1-el integrals
21150
General Information
21151
-------------------
21152
SCF calculation type: DFT
21153
Wavefunction type: spin polarized.
21155
No. of electrons : 15
21156
Alpha electrons : 9
21159
Spin multiplicity: 4
21160
Use of symmetry is: off; symmetry adaption is: off
21161
Maximum number of iterations: 30
21162
AO basis - number of functions: 19
21163
number of shells: 8
21164
Convergence on energy requested: 1.00D-06
21165
Convergence on density requested: 1.00D-05
21166
Convergence on gradient requested: 5.00D-04
21170
TPSS metaGGA Exchange Functional 1.000
21171
TPSS03 metaGGA Correlation Functional 1.000
21175
Grid used for XC integration: medium
21176
Radial quadrature: Mura-Knowles
21177
Angular quadrature: Lebedev.
21178
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
21179
--- ---------- --------- --------- ---------
21181
Grid pruning is: on
21182
Number of quadrature shells: 88
21183
Spatial weights used: Erf1
21185
Convergence Information
21186
-----------------------
21187
Convergence aids based upon iterative change in
21188
total energy or number of iterations.
21189
Levelshifting, if invoked, occurs when the
21190
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
21191
DIIS, if invoked, will attempt to extrapolate
21192
using up to (NFOCK): 10 stored Fock matrices.
21194
Damping( 0%) Levelshifting(0.5) DIIS
21195
--------------- ------------------- ---------------
21196
dE on: start ASAP start
21197
dE off: 2 iters 30 iters 30 iters
21200
Screening Tolerance Information
21201
-------------------------------
21202
Density screening/tol_rho: 1.00D-10
21203
AO Gaussian exp screening on grid/accAOfunc: 14
21204
CD Gaussian exp screening on grid/accCDfunc: 20
21205
XC Gaussian exp screening on grid/accXCfunc: 20
21206
Schwarz screening/accCoul: 1.00D-08
21209
Superposition of Atomic Density Guess
21210
-------------------------------------
21212
Sum of atomic energies: -340.59105084
21214
Non-variational initial energy
21215
------------------------------
21217
Total energy = -340.302856
21218
1-e energy = -471.084403
21219
2-e energy = 130.781547
21223
Time after variat. SCF: 325.9
21224
Time prior to 1st pass: 325.9
21226
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
21227
Record size in doubles = 12289 No. of grid_pts per rec = 3070
21228
Max. records in memory = 20 Max. recs in file = 56134
21231
Memory utilization after 1st SCF pass:
21232
Heap Space remaining (MW): 12.86 12860840
21233
Stack Space remaining (MW): 13.11 13106944
21235
convergence iter energy DeltaE RMS-Dens Diis-err time
21236
---------------- ----- ----------------- --------- --------- --------- ------
21237
d= 0,ls=0.0,diis 1 -341.2171770101 -3.41D+02 2.72D-02 3.59D-02 327.6
21240
d= 0,ls=0.0,diis 2 -341.2342880093 -1.71D-02 9.59D-03 4.88D-03 329.3
21242
d= 0,ls=0.0,diis 3 -341.2377514388 -3.46D-03 2.74D-03 3.24D-04 331.0
21244
d= 0,ls=0.0,diis 4 -341.2378691526 -1.18D-04 9.75D-04 8.66D-05 332.7
21246
d= 0,ls=0.0,diis 5 -341.2379202014 -5.10D-05 2.78D-05 5.27D-08 334.4
21248
d= 0,ls=0.0,diis 6 -341.2379202371 -3.57D-08 1.11D-06 1.23D-10 336.1
21252
Total DFT energy = -341.237920237100
21253
One electron energy = -471.420990940772
21254
Coulomb energy = 153.333967260542
21255
Exchange-Corr. energy = -23.150896556870
21256
Nuclear repulsion energy = 0.000000000000
21258
Numeric. integr. density = 14.999999989885
21260
Total iterative time = 10.2s
21264
DFT Final Alpha Molecular Orbital Analysis
21265
------------------------------------------
21267
Vector 1 Occ=1.000000D+00 E=-7.665709D+01
21268
MO Center= -2.5D-18, -5.1D-18, 7.0D-19, r^2= 4.1D-03
21269
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21270
----- ------------ --------------- ----- ------------ ---------------
21273
Vector 2 Occ=1.000000D+00 E=-6.407591D+00
21274
MO Center= 1.5D-16, 7.5D-17, -2.5D-16, r^2= 9.0D-02
21275
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21276
----- ------------ --------------- ----- ------------ ---------------
21277
2 1.043976 1 P s 1 0.297931 1 P s
21279
Vector 3 Occ=1.000000D+00 E=-4.590047D+00
21280
MO Center= -1.7D-16, 5.6D-17, 5.7D-17, r^2= 8.3D-02
21281
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21282
----- ------------ --------------- ----- ------------ ---------------
21283
5 0.927462 1 P px 7 -0.343011 1 P pz
21285
Vector 4 Occ=1.000000D+00 E=-4.590047D+00
21286
MO Center= -2.2D-17, -9.3D-17, 4.5D-17, r^2= 8.3D-02
21287
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21288
----- ------------ --------------- ----- ------------ ---------------
21289
6 0.825322 1 P py 7 -0.546471 1 P pz
21291
Vector 5 Occ=1.000000D+00 E=-4.590047D+00
21292
MO Center= -3.9D-17, 2.2D-17, 1.0D-16, r^2= 8.3D-02
21293
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21294
----- ------------ --------------- ----- ------------ ---------------
21295
7 0.757655 1 P pz 6 0.544688 1 P py
21298
Vector 6 Occ=1.000000D+00 E=-5.550837D-01
21299
MO Center= -4.1D-16, -3.1D-16, 1.8D-16, r^2= 1.2D+00
21300
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21301
----- ------------ --------------- ----- ------------ ---------------
21302
3 0.596475 1 P s 4 -0.439841 1 P s
21305
Vector 7 Occ=1.000000D+00 E=-2.361044D-01
21306
MO Center= 9.1D-17, -4.3D-17, 7.4D-17, r^2= 1.8D+00
21307
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21308
----- ------------ --------------- ----- ------------ ---------------
21309
9 0.619242 1 P py 10 -0.486175 1 P pz
21310
12 -0.269019 1 P py 6 -0.217642 1 P py
21311
13 0.211210 1 P pz 7 0.170873 1 P pz
21313
Vector 8 Occ=1.000000D+00 E=-2.361044D-01
21314
MO Center= 5.8D-17, -9.4D-17, -3.1D-16, r^2= 1.8D+00
21315
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21316
----- ------------ --------------- ----- ------------ ---------------
21317
10 0.613946 1 P pz 9 0.482692 1 P py
21318
13 -0.266718 1 P pz 7 -0.215780 1 P pz
21319
12 -0.209697 1 P py 6 -0.169649 1 P py
21321
Vector 9 Occ=1.000000D+00 E=-2.361044D-01
21322
MO Center= 3.2D-17, 4.4D-18, 4.1D-17, r^2= 1.8D+00
21323
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21324
----- ------------ --------------- ----- ------------ ---------------
21325
8 0.780963 1 P px 11 -0.339276 1 P px
21328
Vector 10 Occ=0.000000D+00 E= 2.096272D-01
21329
MO Center= 7.4D-16, 1.6D-16, -4.0D-17, r^2= 4.5D+00
21330
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21331
----- ------------ --------------- ----- ------------ ---------------
21332
11 1.194248 1 P px 8 1.057734 1 P px
21333
12 0.351089 1 P py 9 0.310956 1 P py
21336
Vector 11 Occ=0.000000D+00 E= 2.096272D-01
21337
MO Center= 9.3D-16, -3.2D-15, 3.7D-16, r^2= 4.5D+00
21338
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21339
----- ------------ --------------- ----- ------------ ---------------
21340
12 1.190872 1 P py 9 1.054744 1 P py
21341
11 -0.347017 1 P px 8 -0.307350 1 P px
21344
Vector 12 Occ=0.000000D+00 E= 2.096272D-01
21345
MO Center= -5.4D-16, 7.9D-16, 1.1D-14, r^2= 4.5D+00
21346
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21347
----- ------------ --------------- ----- ------------ ---------------
21348
13 1.239948 1 P pz 10 1.098211 1 P pz
21351
Vector 13 Occ=0.000000D+00 E= 2.521239D-01
21352
MO Center= -8.5D-16, 2.3D-15, -1.1D-14, r^2= 3.0D+00
21353
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21354
----- ------------ --------------- ----- ------------ ---------------
21355
4 1.839737 1 P s 3 1.511791 1 P s
21357
Vector 14 Occ=0.000000D+00 E= 5.789130D-01
21358
MO Center= -1.2D-17, 3.0D-16, -1.9D-16, r^2= 8.9D-01
21359
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21360
----- ------------ --------------- ----- ------------ ---------------
21361
18 1.676543 1 P dyz 15 -0.324881 1 P dxy
21362
16 -0.277009 1 P dxz
21364
Vector 15 Occ=0.000000D+00 E= 5.789130D-01
21365
MO Center= 2.6D-16, 1.0D-16, 8.5D-17, r^2= 8.9D-01
21366
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21367
----- ------------ --------------- ----- ------------ ---------------
21368
16 1.562794 1 P dxz 15 0.637675 1 P dxy
21369
18 0.377160 1 P dyz
21371
Vector 16 Occ=0.000000D+00 E= 5.789130D-01
21372
MO Center= -2.6D-16, 1.5D-16, -2.0D-17, r^2= 8.9D-01
21373
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21374
----- ------------ --------------- ----- ------------ ---------------
21375
15 1.530038 1 P dxy 16 -0.684896 1 P dxz
21376
17 -0.221473 1 P dyy 14 0.172972 1 P dxx
21377
18 0.165102 1 P dyz
21379
Vector 17 Occ=0.000000D+00 E= 5.789130D-01
21380
MO Center= -2.7D-16, 2.3D-16, 1.9D-16, r^2= 8.9D-01
21381
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21382
----- ------------ --------------- ----- ------------ ---------------
21383
14 0.982029 1 P dxx 19 -0.540136 1 P dzz
21384
17 -0.441892 1 P dyy 15 -0.281476 1 P dxy
21386
Vector 18 Occ=0.000000D+00 E= 5.789130D-01
21387
MO Center= 4.2D-17, 3.0D-16, 5.0D-17, r^2= 8.9D-01
21388
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21389
----- ------------ --------------- ----- ------------ ---------------
21390
17 0.867848 1 P dyy 19 -0.839931 1 P dzz
21391
15 0.259959 1 P dxy
21393
Vector 19 Occ=0.000000D+00 E= 3.190190D+00
21394
MO Center= -3.5D-17, 4.3D-17, 1.4D-16, r^2= 7.5D-01
21395
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21396
----- ------------ --------------- ----- ------------ ---------------
21397
3 5.887615 1 P s 14 2.590159 1 P dxx
21398
17 2.590159 1 P dyy 19 2.590159 1 P dzz
21399
2 0.631282 1 P s 1 0.203354 1 P s
21402
DFT Final Beta Molecular Orbital Analysis
21403
-----------------------------------------
21405
Vector 1 Occ=1.000000D+00 E=-7.664452D+01
21406
MO Center= 2.0D-18, -1.5D-18, -5.7D-18, r^2= 4.1D-03
21407
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21408
----- ------------ --------------- ----- ------------ ---------------
21411
Vector 2 Occ=1.000000D+00 E=-6.396327D+00
21412
MO Center= 4.0D-17, -1.1D-17, 1.5D-17, r^2= 9.0D-02
21413
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21414
----- ------------ --------------- ----- ------------ ---------------
21415
2 1.044248 1 P s 1 0.297965 1 P s
21417
Vector 3 Occ=1.000000D+00 E=-4.573672D+00
21418
MO Center= -9.3D-18, -6.3D-18, 2.3D-17, r^2= 8.3D-02
21419
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21420
----- ------------ --------------- ----- ------------ ---------------
21421
7 0.898937 1 P pz 5 -0.340029 1 P px
21424
Vector 4 Occ=1.000000D+00 E=-4.573672D+00
21425
MO Center= -6.3D-17, 1.3D-18, -1.1D-17, r^2= 8.3D-02
21426
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21427
----- ------------ --------------- ----- ------------ ---------------
21428
5 0.933409 1 P px 7 0.305001 1 P pz
21431
Vector 5 Occ=1.000000D+00 E=-4.573672D+00
21432
MO Center= 1.9D-17, 2.1D-17, -3.3D-17, r^2= 8.3D-02
21433
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21434
----- ------------ --------------- ----- ------------ ---------------
21435
6 0.946709 1 P py 7 0.301021 1 P pz
21437
Vector 6 Occ=1.000000D+00 E=-4.370457D-01
21438
MO Center= -7.9D-16, -9.4D-16, -1.3D-15, r^2= 1.2D+00
21439
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21440
----- ------------ --------------- ----- ------------ ---------------
21441
3 0.616655 1 P s 4 -0.482701 1 P s
21444
Vector 7 Occ=0.000000D+00 E=-1.347686D-01
21445
MO Center= -1.5D-16, 9.0D-16, -1.7D-16, r^2= 2.1D+00
21446
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21447
----- ------------ --------------- ----- ------------ ---------------
21448
9 0.688467 1 P py 12 -0.446372 1 P py
21451
Vector 8 Occ=0.000000D+00 E=-1.347686D-01
21452
MO Center= 1.2D-15, -1.0D-16, 2.5D-16, r^2= 2.1D+00
21453
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21454
----- ------------ --------------- ----- ------------ ---------------
21455
8 0.650646 1 P px 11 -0.421850 1 P px
21456
5 -0.236763 1 P px 10 0.226116 1 P pz
21458
Vector 9 Occ=0.000000D+00 E=-1.347686D-01
21459
MO Center= -5.4D-16, -1.9D-16, 8.0D-16, r^2= 2.1D+00
21460
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21461
----- ------------ --------------- ----- ------------ ---------------
21462
10 0.651021 1 P pz 13 -0.422094 1 P pz
21463
7 -0.236900 1 P pz 8 -0.227618 1 P px
21465
Vector 10 Occ=0.000000D+00 E= 2.579049D-01
21466
MO Center= -2.9D-15, -2.2D-16, 5.8D-17, r^2= 4.2D+00
21467
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21468
----- ------------ --------------- ----- ------------ ---------------
21469
11 1.209161 1 P px 8 1.164121 1 P px
21472
Vector 11 Occ=0.000000D+00 E= 2.579049D-01
21473
MO Center= 7.5D-16, -1.5D-14, -4.2D-16, r^2= 4.2D+00
21474
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21475
----- ------------ --------------- ----- ------------ ---------------
21476
12 1.209248 1 P py 9 1.164204 1 P py
21479
Vector 12 Occ=0.000000D+00 E= 2.579049D-01
21480
MO Center= 2.0D-16, 2.1D-16, -1.6D-14, r^2= 4.2D+00
21481
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21482
----- ------------ --------------- ----- ------------ ---------------
21483
13 1.210909 1 P pz 10 1.165803 1 P pz
21486
Vector 13 Occ=0.000000D+00 E= 3.028584D-01
21487
MO Center= 1.3D-15, 1.5D-14, 1.6D-14, r^2= 3.0D+00
21488
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21489
----- ------------ --------------- ----- ------------ ---------------
21490
4 1.828990 1 P s 3 1.525803 1 P s
21492
Vector 14 Occ=0.000000D+00 E= 6.991762D-01
21493
MO Center= 2.0D-17, 4.2D-16, 9.1D-16, r^2= 8.9D-01
21494
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21495
----- ------------ --------------- ----- ------------ ---------------
21496
18 1.663764 1 P dyz 16 -0.388433 1 P dxz
21497
17 0.156933 1 P dyy
21499
Vector 15 Occ=0.000000D+00 E= 6.991762D-01
21500
MO Center= 2.7D-16, 5.9D-17, -5.8D-17, r^2= 8.9D-01
21501
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21502
----- ------------ --------------- ----- ------------ ---------------
21503
16 1.650995 1 P dxz 15 0.377999 1 P dxy
21504
18 0.360297 1 P dyz
21506
Vector 16 Occ=0.000000D+00 E= 6.991762D-01
21507
MO Center= 6.3D-16, 3.8D-16, -4.3D-17, r^2= 8.9D-01
21508
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21509
----- ------------ --------------- ----- ------------ ---------------
21510
15 1.673959 1 P dxy 16 -0.344916 1 P dxz
21511
18 -0.197000 1 P dyz
21513
Vector 17 Occ=0.000000D+00 E= 6.991762D-01
21514
MO Center= 1.3D-16, -4.6D-17, 3.7D-16, r^2= 8.9D-01
21515
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21516
----- ------------ --------------- ----- ------------ ---------------
21517
14 0.942242 1 P dxx 19 -0.760130 1 P dzz
21518
17 -0.182112 1 P dyy
21520
Vector 18 Occ=0.000000D+00 E= 6.991762D-01
21521
MO Center= 3.8D-17, 5.3D-16, 4.5D-16, r^2= 8.9D-01
21522
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21523
----- ------------ --------------- ----- ------------ ---------------
21524
17 0.963516 1 P dyy 19 -0.641178 1 P dzz
21525
14 -0.322338 1 P dxx 18 -0.249106 1 P dyz
21526
15 -0.216412 1 P dxy
21528
Vector 19 Occ=0.000000D+00 E= 3.243185D+00
21529
MO Center= 1.4D-17, -4.3D-17, 4.2D-17, r^2= 7.5D-01
21530
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21531
----- ------------ --------------- ----- ------------ ---------------
21532
3 5.881921 1 P s 14 2.590290 1 P dxx
21533
17 2.590290 1 P dyy 19 2.590290 1 P dzz
21534
2 0.628236 1 P s 1 0.202612 1 P s
21537
alpha - beta orbital overlaps
21538
-----------------------------
21541
alpha 1 2 3 4 5 6 7 8 9 10
21542
beta 1 2 4 3 5 6 7 9 8 10
21543
overlap 1.000 1.000 0.787 0.678 0.775 1.000 0.812 0.794 0.970 0.970
21546
alpha 11 12 13 14 15 16 17 18 19
21547
beta 11 12 13 14 15 16 17 18 19
21548
overlap 0.965 0.991 1.000 0.951 0.985 0.896 0.939 0.896 1.000
21550
--------------------------
21551
Expectation value of S2:
21552
--------------------------
21553
<S2> = 3.7506 (Exact = 3.7500)
21556
Task times cpu: 10.3s wall: 10.3s
21559
NWChem Input Module
21560
-------------------
21568
int_init: cando_txs set to always be F
21569
Caching 1-el integrals
21571
General Information
21572
-------------------
21573
SCF calculation type: DFT
21574
Wavefunction type: spin polarized.
21576
No. of electrons : 15
21577
Alpha electrons : 9
21580
Spin multiplicity: 4
21581
Use of symmetry is: off; symmetry adaption is: off
21582
Maximum number of iterations: 30
21583
AO basis - number of functions: 19
21584
number of shells: 8
21585
Convergence on energy requested: 1.00D-06
21586
Convergence on density requested: 1.00D-05
21587
Convergence on gradient requested: 5.00D-04
21591
M05 Method XC Functional
21592
Hartree-Fock (Exact) Exchange 0.280
21593
M05 metaGGA Exchange Functional 0.720
21594
M05 Correlation Potential 1.000
21598
Grid used for XC integration: medium
21599
Radial quadrature: Mura-Knowles
21600
Angular quadrature: Lebedev.
21601
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
21602
--- ---------- --------- --------- ---------
21604
Grid pruning is: on
21605
Number of quadrature shells: 88
21606
Spatial weights used: Erf1
21608
Convergence Information
21609
-----------------------
21610
Convergence aids based upon iterative change in
21611
total energy or number of iterations.
21612
Levelshifting, if invoked, occurs when the
21613
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
21614
DIIS, if invoked, will attempt to extrapolate
21615
using up to (NFOCK): 10 stored Fock matrices.
21617
Damping( 0%) Levelshifting(0.5) DIIS
21618
--------------- ------------------- ---------------
21619
dE on: start ASAP start
21620
dE off: 2 iters 30 iters 30 iters
21623
Screening Tolerance Information
21624
-------------------------------
21625
Density screening/tol_rho: 1.00D-10
21626
AO Gaussian exp screening on grid/accAOfunc: 14
21627
CD Gaussian exp screening on grid/accCDfunc: 20
21628
XC Gaussian exp screening on grid/accXCfunc: 20
21629
Schwarz screening/accCoul: 1.00D-08
21632
Superposition of Atomic Density Guess
21633
-------------------------------------
21635
Sum of atomic energies: -340.59105084
21637
Non-variational initial energy
21638
------------------------------
21640
Total energy = -340.302856
21641
1-e energy = -471.084403
21642
2-e energy = 130.781547
21646
Time after variat. SCF: 336.2
21647
Time prior to 1st pass: 336.2
21649
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
21650
Record size in doubles = 12289 No. of grid_pts per rec = 3070
21651
Max. records in memory = 20 Max. recs in file = 56134
21654
Memory utilization after 1st SCF pass:
21655
Heap Space remaining (MW): 12.86 12860840
21656
Stack Space remaining (MW): 13.11 13106944
21658
convergence iter energy DeltaE RMS-Dens Diis-err time
21659
---------------- ----- ----------------- --------- --------- --------- ------
21660
d= 0,ls=0.0,diis 1 -341.1997966769 -3.41D+02 2.68D-02 3.72D-02 337.6
21663
d= 0,ls=0.0,diis 2 -341.2254046279 -2.56D-02 6.17D-03 2.48D-03 339.0
21665
d= 0,ls=0.0,diis 3 -341.2274834249 -2.08D-03 2.11D-03 2.25D-04 340.3
21667
d= 0,ls=0.0,diis 4 -341.2275842033 -1.01D-04 5.05D-04 2.75D-05 341.7
21669
d= 0,ls=0.0,diis 5 -341.2276015406 -1.73D-05 3.51D-05 5.36D-08 343.1
21671
d= 0,ls=0.0,diis 6 -341.2276016115 -7.09D-08 1.21D-06 1.71D-10 344.4
21675
Total DFT energy = -341.227601611501
21676
One electron energy = -471.633593618815
21677
Coulomb energy = 153.568758508799
21678
Exchange-Corr. energy = -23.162766501485
21679
Nuclear repulsion energy = 0.000000000000
21681
Numeric. integr. density = 14.999999990899
21683
Total iterative time = 8.2s
21687
DFT Final Alpha Molecular Orbital Analysis
21688
------------------------------------------
21690
Vector 1 Occ=1.000000D+00 E=-7.718794D+01
21691
MO Center= -5.8D-19, -1.0D-18, -1.8D-19, r^2= 4.1D-03
21692
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21693
----- ------------ --------------- ----- ------------ ---------------
21696
Vector 2 Occ=1.000000D+00 E=-6.662394D+00
21697
MO Center= 2.0D-16, 1.9D-16, 7.6D-17, r^2= 9.0D-02
21698
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21699
----- ------------ --------------- ----- ------------ ---------------
21700
2 1.045649 1 P s 1 0.298521 1 P s
21702
Vector 3 Occ=1.000000D+00 E=-4.778083D+00
21703
MO Center= -1.7D-16, -1.7D-16, -1.4D-16, r^2= 8.3D-02
21704
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21705
----- ------------ --------------- ----- ------------ ---------------
21706
5 0.621980 1 P px 6 0.550613 1 P py
21709
Vector 4 Occ=1.000000D+00 E=-4.778083D+00
21710
MO Center= 8.6D-19, -4.7D-18, -2.3D-17, r^2= 8.3D-02
21711
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21712
----- ------------ --------------- ----- ------------ ---------------
21713
6 -0.709915 1 P py 5 0.694491 1 P px
21715
Vector 5 Occ=1.000000D+00 E=-4.778083D+00
21716
MO Center= -5.2D-17, 4.3D-18, 4.3D-17, r^2= 8.3D-02
21717
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21718
----- ------------ --------------- ----- ------------ ---------------
21719
7 0.827312 1 P pz 6 -0.429805 1 P py
21722
Vector 6 Occ=1.000000D+00 E=-6.133183D-01
21723
MO Center= 4.5D-15, 4.8D-15, 5.3D-15, r^2= 1.2D+00
21724
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21725
----- ------------ --------------- ----- ------------ ---------------
21726
3 0.600229 1 P s 4 -0.427051 1 P s
21729
Vector 7 Occ=1.000000D+00 E=-2.667785D-01
21730
MO Center= -4.8D-15, 1.3D-17, -4.9D-16, r^2= 1.7D+00
21731
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21732
----- ------------ --------------- ----- ------------ ---------------
21733
8 0.780742 1 P px 11 -0.316415 1 P px
21734
5 -0.271002 1 P px 10 0.159180 1 P pz
21736
Vector 8 Occ=1.000000D+00 E=-2.667785D-01
21737
MO Center= 1.0D-15, -3.4D-15, 3.0D-16, r^2= 1.7D+00
21738
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21739
----- ------------ --------------- ----- ------------ ---------------
21740
9 0.796646 1 P py 12 -0.322861 1 P py
21743
Vector 9 Occ=1.000000D+00 E=-2.667785D-01
21744
MO Center= 1.4D-15, 1.0D-15, -2.9D-15, r^2= 1.7D+00
21745
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21746
----- ------------ --------------- ----- ------------ ---------------
21747
10 0.786250 1 P pz 13 -0.318648 1 P pz
21748
7 -0.272914 1 P pz 8 -0.158417 1 P px
21750
Vector 10 Occ=0.000000D+00 E= 2.444375D-01
21751
MO Center= 2.1D-14, -5.9D-16, 1.8D-17, r^2= 4.6D+00
21752
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21753
----- ------------ --------------- ----- ------------ ---------------
21754
11 1.248752 1 P px 8 1.091254 1 P px
21757
Vector 11 Occ=0.000000D+00 E= 2.444375D-01
21758
MO Center= 1.2D-15, 2.5D-14, 2.2D-15, r^2= 4.6D+00
21759
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21760
----- ------------ --------------- ----- ------------ ---------------
21761
12 1.243896 1 P py 9 1.087011 1 P py
21764
Vector 12 Occ=0.000000D+00 E= 2.444375D-01
21765
MO Center= 7.9D-16, -1.7D-15, 2.5D-14, r^2= 4.6D+00
21766
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21767
----- ------------ --------------- ----- ------------ ---------------
21768
13 1.244627 1 P pz 10 1.087649 1 P pz
21771
Vector 13 Occ=0.000000D+00 E= 3.036769D-01
21772
MO Center= -2.2D-14, -2.2D-14, -2.6D-14, r^2= 3.0D+00
21773
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21774
----- ------------ --------------- ----- ------------ ---------------
21775
4 1.842653 1 P s 3 1.533905 1 P s
21777
Vector 14 Occ=0.000000D+00 E= 6.222980D-01
21778
MO Center= 1.8D-16, -1.2D-15, -4.2D-17, r^2= 8.9D-01
21779
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21780
----- ------------ --------------- ----- ------------ ---------------
21781
18 1.708108 1 P dyz 16 -0.251841 1 P dxz
21783
Vector 15 Occ=0.000000D+00 E= 6.222980D-01
21784
MO Center= -1.4D-15, -3.7D-16, -1.2D-15, r^2= 8.9D-01
21785
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21786
----- ------------ --------------- ----- ------------ ---------------
21787
16 1.676852 1 P dxz 15 0.302247 1 P dxy
21788
18 0.222416 1 P dyz
21790
Vector 16 Occ=0.000000D+00 E= 6.222980D-01
21791
MO Center= -1.1D-15, -8.0D-16, -6.4D-18, r^2= 8.9D-01
21792
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21793
----- ------------ --------------- ----- ------------ ---------------
21794
15 1.630763 1 P dxy 17 0.300511 1 P dyy
21795
16 -0.222641 1 P dxz 19 -0.203196 1 P dzz
21797
Vector 17 Occ=0.000000D+00 E= 6.222980D-01
21798
MO Center= 3.0D-16, -9.2D-16, -3.9D-16, r^2= 8.9D-01
21799
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21800
----- ------------ --------------- ----- ------------ ---------------
21801
17 0.903385 1 P dyy 19 -0.689207 1 P dzz
21802
15 -0.486248 1 P dxy 16 0.258098 1 P dxz
21803
14 -0.214178 1 P dxx 18 0.151599 1 P dyz
21805
Vector 18 Occ=0.000000D+00 E= 6.222980D-01
21806
MO Center= -1.3D-15, -4.0D-17, -7.8D-16, r^2= 8.9D-01
21807
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21808
----- ------------ --------------- ----- ------------ ---------------
21809
14 0.970883 1 P dxx 19 -0.684695 1 P dzz
21810
17 -0.286188 1 P dyy
21812
Vector 19 Occ=0.000000D+00 E= 3.216587D+00
21813
MO Center= -1.0D-16, -9.6D-17, -2.9D-17, r^2= 7.6D-01
21814
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21815
----- ------------ --------------- ----- ------------ ---------------
21816
3 5.881419 1 P s 14 2.590652 1 P dxx
21817
17 2.590652 1 P dyy 19 2.590652 1 P dzz
21818
2 0.630251 1 P s 1 0.202584 1 P s
21821
DFT Final Beta Molecular Orbital Analysis
21822
-----------------------------------------
21824
Vector 1 Occ=1.000000D+00 E=-7.717980D+01
21825
MO Center= 2.9D-18, -2.3D-18, 1.6D-18, r^2= 4.1D-03
21826
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21827
----- ------------ --------------- ----- ------------ ---------------
21830
Vector 2 Occ=1.000000D+00 E=-6.651926D+00
21831
MO Center= 1.5D-16, 1.5D-16, 2.4D-16, r^2= 9.0D-02
21832
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21833
----- ------------ --------------- ----- ------------ ---------------
21834
2 1.044634 1 P s 1 0.298097 1 P s
21836
Vector 3 Occ=1.000000D+00 E=-4.762631D+00
21837
MO Center= -1.5D-17, -1.8D-17, -2.5D-17, r^2= 8.3D-02
21838
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21839
----- ------------ --------------- ----- ------------ ---------------
21840
7 0.835704 1 P pz 5 -0.529201 1 P px
21842
Vector 4 Occ=1.000000D+00 E=-4.762631D+00
21843
MO Center= -1.1D-16, -1.7D-16, -1.7D-16, r^2= 8.3D-02
21844
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21845
----- ------------ --------------- ----- ------------ ---------------
21846
5 0.642406 1 P px 6 0.585358 1 P py
21849
Vector 5 Occ=1.000000D+00 E=-4.762631D+00
21850
MO Center= 2.9D-17, 7.3D-18, 8.7D-18, r^2= 8.3D-02
21851
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21852
----- ------------ --------------- ----- ------------ ---------------
21853
6 0.797377 1 P py 5 -0.546223 1 P px
21856
Vector 6 Occ=1.000000D+00 E=-4.797652D-01
21857
MO Center= 5.5D-15, 5.8D-15, 5.7D-15, r^2= 1.3D+00
21858
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21859
----- ------------ --------------- ----- ------------ ---------------
21860
3 0.682611 1 P s 4 -0.511239 1 P s
21863
Vector 7 Occ=0.000000D+00 E=-9.845231D-02
21864
MO Center= -5.7D-15, -3.4D-17, 8.5D-17, r^2= 2.3D+00
21865
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21866
----- ------------ --------------- ----- ------------ ---------------
21867
8 0.615391 1 P px 11 -0.495336 1 P px
21870
Vector 8 Occ=0.000000D+00 E=-9.845231D-02
21871
MO Center= 1.0D-15, 1.3D-15, 1.0D-15, r^2= 2.3D+00
21872
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21873
----- ------------ --------------- ----- ------------ ---------------
21874
10 -0.451381 1 P pz 9 0.440361 1 P py
21875
13 0.363322 1 P pz 12 -0.354452 1 P py
21876
7 0.169238 1 P pz 6 -0.165106 1 P py
21878
Vector 9 Occ=0.000000D+00 E=-9.845231D-02
21879
MO Center= 2.6D-15, -3.4D-15, -3.4D-15, r^2= 2.3D+00
21880
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21881
----- ------------ --------------- ----- ------------ ---------------
21882
9 0.439786 1 P py 10 0.430484 1 P pz
21883
12 -0.353989 1 P py 13 -0.346502 1 P pz
21884
6 -0.164891 1 P py 7 -0.161403 1 P pz
21886
Vector 10 Occ=0.000000D+00 E= 2.906444D-01
21887
MO Center= 6.3D-14, 7.1D-14, 9.3D-14, r^2= 2.9D+00
21888
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21889
----- ------------ --------------- ----- ------------ ---------------
21890
4 1.821250 1 P s 3 1.533447 1 P s
21892
Vector 11 Occ=0.000000D+00 E= 3.155749D-01
21893
MO Center= -6.4D-14, 7.0D-16, -5.8D-16, r^2= 4.1D+00
21894
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21895
----- ------------ --------------- ----- ------------ ---------------
21896
8 1.199144 1 P px 11 1.187152 1 P px
21899
Vector 12 Occ=0.000000D+00 E= 3.155749D-01
21900
MO Center= 3.2D-15, -2.3D-14, -1.0D-13, r^2= 4.1D+00
21901
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21902
----- ------------ --------------- ----- ------------ ---------------
21903
10 1.168658 1 P pz 13 1.156972 1 P pz
21904
7 -0.296446 1 P pz 9 0.268704 1 P py
21907
Vector 13 Occ=0.000000D+00 E= 3.155749D-01
21908
MO Center= 7.4D-16, -4.6D-14, 1.2D-14, r^2= 4.1D+00
21909
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21910
----- ------------ --------------- ----- ------------ ---------------
21911
9 1.168918 1 P py 12 1.157229 1 P py
21912
6 -0.296512 1 P py 10 -0.268673 1 P pz
21913
13 -0.265986 1 P pz
21915
Vector 14 Occ=0.000000D+00 E= 7.601847D-01
21916
MO Center= -1.4D-15, -1.2D-15, 2.7D-16, r^2= 8.9D-01
21917
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21918
----- ------------ --------------- ----- ------------ ---------------
21919
15 1.627265 1 P dxy 18 -0.520301 1 P dyz
21920
16 0.172041 1 P dxz
21922
Vector 15 Occ=0.000000D+00 E= 7.601847D-01
21923
MO Center= -8.7D-16, -2.0D-15, -2.3D-15, r^2= 8.9D-01
21924
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21925
----- ------------ --------------- ----- ------------ ---------------
21926
18 1.648342 1 P dyz 15 0.513302 1 P dxy
21928
Vector 16 Occ=0.000000D+00 E= 7.601847D-01
21929
MO Center= -2.7D-15, 2.5D-16, -1.5D-15, r^2= 8.9D-01
21930
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21931
----- ------------ --------------- ----- ------------ ---------------
21932
16 1.718024 1 P dxz 15 -0.206412 1 P dxy
21934
Vector 17 Occ=0.000000D+00 E= 7.601847D-01
21935
MO Center= -1.4D-16, -1.9D-15, -2.3D-15, r^2= 8.9D-01
21936
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21937
----- ------------ --------------- ----- ------------ ---------------
21938
19 -0.874702 1 P dzz 17 0.843114 1 P dyy
21939
15 0.201779 1 P dxy
21941
Vector 18 Occ=0.000000D+00 E= 7.601847D-01
21942
MO Center= -2.1D-15, -8.2D-16, -4.6D-16, r^2= 8.9D-01
21943
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21944
----- ------------ --------------- ----- ------------ ---------------
21945
14 0.997142 1 P dxx 17 -0.530993 1 P dyy
21946
19 -0.466149 1 P dzz
21948
Vector 19 Occ=0.000000D+00 E= 3.279980D+00
21949
MO Center= -3.4D-17, 6.0D-19, 3.6D-17, r^2= 7.5D-01
21950
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
21951
----- ------------ --------------- ----- ------------ ---------------
21952
3 5.872645 1 P s 14 2.589918 1 P dxx
21953
17 2.589918 1 P dyy 19 2.589918 1 P dzz
21954
2 0.623062 1 P s 1 0.201272 1 P s
21957
alpha - beta orbital overlaps
21958
-----------------------------
21961
alpha 1 2 3 4 5 6 7 8 9 10
21962
beta 1 2 4 5 3 6 7 9 8 11
21963
overlap 1.000 1.000 0.997 0.936 0.933 0.999 0.987 0.708 0.706 0.987
21966
alpha 11 12 13 14 15 16 17 18 19
21967
beta 13 12 10 15 16 14 17 18 19
21968
overlap 0.940 0.939 0.999 0.947 0.938 0.860 0.877 0.962 1.000
21970
--------------------------
21971
Expectation value of S2:
21972
--------------------------
21973
<S2> = 3.7528 (Exact = 3.7500)
21976
Task times cpu: 8.3s wall: 8.4s
21979
NWChem Input Module
21980
-------------------
21988
int_init: cando_txs set to always be F
21989
Caching 1-el integrals
21991
General Information
21992
-------------------
21993
SCF calculation type: DFT
21994
Wavefunction type: spin polarized.
21996
No. of electrons : 15
21997
Alpha electrons : 9
22000
Spin multiplicity: 4
22001
Use of symmetry is: off; symmetry adaption is: off
22002
Maximum number of iterations: 30
22003
AO basis - number of functions: 19
22004
number of shells: 8
22005
Convergence on energy requested: 1.00D-06
22006
Convergence on density requested: 1.00D-05
22007
Convergence on gradient requested: 5.00D-04
22011
M05-2X Method XC Functional
22012
Hartree-Fock (Exact) Exchange 0.560
22013
M05-2X metaGGA Exchange Functional 0.440
22014
M05-2X Correlation Potential 1.000
22018
Grid used for XC integration: medium
22019
Radial quadrature: Mura-Knowles
22020
Angular quadrature: Lebedev.
22021
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
22022
--- ---------- --------- --------- ---------
22024
Grid pruning is: on
22025
Number of quadrature shells: 88
22026
Spatial weights used: Erf1
22028
Convergence Information
22029
-----------------------
22030
Convergence aids based upon iterative change in
22031
total energy or number of iterations.
22032
Levelshifting, if invoked, occurs when the
22033
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
22034
DIIS, if invoked, will attempt to extrapolate
22035
using up to (NFOCK): 10 stored Fock matrices.
22037
Damping( 0%) Levelshifting(0.5) DIIS
22038
--------------- ------------------- ---------------
22039
dE on: start ASAP start
22040
dE off: 2 iters 30 iters 30 iters
22043
Screening Tolerance Information
22044
-------------------------------
22045
Density screening/tol_rho: 1.00D-10
22046
AO Gaussian exp screening on grid/accAOfunc: 14
22047
CD Gaussian exp screening on grid/accCDfunc: 20
22048
XC Gaussian exp screening on grid/accXCfunc: 20
22049
Schwarz screening/accCoul: 1.00D-08
22052
Superposition of Atomic Density Guess
22053
-------------------------------------
22055
Sum of atomic energies: -340.59105084
22057
Non-variational initial energy
22058
------------------------------
22060
Total energy = -340.302856
22061
1-e energy = -471.084403
22062
2-e energy = 130.781547
22066
Time after variat. SCF: 344.5
22067
Time prior to 1st pass: 344.5
22069
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
22070
Record size in doubles = 12289 No. of grid_pts per rec = 3070
22071
Max. records in memory = 20 Max. recs in file = 56134
22074
Memory utilization after 1st SCF pass:
22075
Heap Space remaining (MW): 12.86 12860840
22076
Stack Space remaining (MW): 13.11 13106944
22078
convergence iter energy DeltaE RMS-Dens Diis-err time
22079
---------------- ----- ----------------- --------- --------- --------- ------
22080
d= 0,ls=0.0,diis 1 -341.1916608743 -3.41D+02 2.17D-02 4.22D-02 345.9
22083
d= 0,ls=0.0,diis 2 -341.2130909570 -2.14D-02 3.42D-03 8.11D-04 347.3
22085
d= 0,ls=0.0,diis 3 -341.2141332158 -1.04D-03 1.19D-03 8.61D-05 348.7
22087
d= 0,ls=0.0,diis 4 -341.2141877793 -5.46D-05 1.88D-04 3.76D-06 350.0
22089
d= 0,ls=0.0,diis 5 -341.2141909326 -3.15D-06 6.38D-05 1.50D-07 351.4
22091
d= 0,ls=0.0,diis 6 -341.2141911005 -1.68D-07 1.01D-06 5.80D-11 352.8
22095
Total DFT energy = -341.214191100505
22096
One electron energy = -471.419670178506
22097
Coulomb energy = 153.334068682945
22098
Exchange-Corr. energy = -23.128589604944
22099
Nuclear repulsion energy = 0.000000000000
22101
Numeric. integr. density = 14.999999990399
22103
Total iterative time = 8.2s
22107
DFT Final Alpha Molecular Orbital Analysis
22108
------------------------------------------
22110
Vector 1 Occ=1.000000D+00 E=-7.818550D+01
22111
MO Center= 7.2D-19, -1.9D-18, -6.0D-19, r^2= 4.1D-03
22112
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22113
----- ------------ --------------- ----- ------------ ---------------
22116
Vector 2 Occ=1.000000D+00 E=-6.885844D+00
22117
MO Center= 1.5D-16, 7.1D-17, 4.9D-17, r^2= 9.1D-02
22118
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22119
----- ------------ --------------- ----- ------------ ---------------
22120
2 1.042316 1 P s 1 0.297777 1 P s
22122
Vector 3 Occ=1.000000D+00 E=-5.015659D+00
22123
MO Center= -1.1D-16, -2.3D-17, 4.8D-17, r^2= 8.3D-02
22124
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22125
----- ------------ --------------- ----- ------------ ---------------
22126
5 0.876493 1 P px 7 -0.355571 1 P pz
22129
Vector 4 Occ=1.000000D+00 E=-5.015659D+00
22130
MO Center= -3.7D-17, -1.3D-16, -1.1D-16, r^2= 8.3D-02
22131
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22132
----- ------------ --------------- ----- ------------ ---------------
22133
7 0.918636 1 P pz 5 0.274752 1 P px
22136
Vector 5 Occ=1.000000D+00 E=-5.015659D+00
22137
MO Center= 1.7D-17, -2.1D-17, 2.0D-17, r^2= 8.3D-02
22138
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22139
----- ------------ --------------- ----- ------------ ---------------
22140
6 0.905715 1 P py 5 -0.387302 1 P px
22143
Vector 6 Occ=1.000000D+00 E=-6.798520D-01
22144
MO Center= 4.6D-15, 4.3D-15, 4.5D-15, r^2= 1.2D+00
22145
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22146
----- ------------ --------------- ----- ------------ ---------------
22147
3 0.643178 1 P s 4 -0.442758 1 P s
22150
Vector 7 Occ=1.000000D+00 E=-3.131478D-01
22151
MO Center= -1.3D-16, 1.2D-15, 2.0D-15, r^2= 1.8D+00
22152
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22153
----- ------------ --------------- ----- ------------ ---------------
22154
8 0.667749 1 P px 10 -0.430363 1 P pz
22155
11 -0.280748 1 P px 5 -0.230741 1 P px
22158
Vector 8 Occ=1.000000D+00 E=-3.131478D-01
22159
MO Center= 4.3D-16, 2.0D-15, 6.5D-16, r^2= 1.8D+00
22160
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22161
----- ------------ --------------- ----- ------------ ---------------
22162
9 0.624291 1 P py 10 -0.411255 1 P pz
22163
8 -0.268790 1 P px 12 -0.262476 1 P py
22164
6 -0.215724 1 P py 13 0.172907 1 P pz
22166
Vector 9 Occ=1.000000D+00 E=-3.131478D-01
22167
MO Center= -2.1D-15, -3.4D-15, -3.8D-15, r^2= 1.8D+00
22168
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22169
----- ------------ --------------- ----- ------------ ---------------
22170
10 0.526093 1 P pz 9 0.491287 1 P py
22171
8 0.336126 1 P px 13 -0.221190 1 P pz
22172
12 -0.206556 1 P py 7 -0.181792 1 P pz
22175
Vector 10 Occ=0.000000D+00 E= 2.836479D-01
22176
MO Center= 1.4D-14, -9.2D-15, 2.9D-15, r^2= 4.6D+00
22177
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22178
----- ------------ --------------- ----- ------------ ---------------
22179
11 1.004580 1 P px 8 0.884123 1 P px
22180
12 -0.711918 1 P py 9 -0.626553 1 P py
22181
5 -0.213795 1 P px 13 0.200092 1 P pz
22182
10 0.176099 1 P pz 6 0.151511 1 P py
22184
Vector 11 Occ=0.000000D+00 E= 2.836479D-01
22185
MO Center= 1.5D-14, 1.9D-14, -8.0D-15, r^2= 4.6D+00
22186
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22187
----- ------------ --------------- ----- ------------ ---------------
22188
12 0.920655 1 P py 9 0.810262 1 P py
22189
11 0.734361 1 P px 8 0.646306 1 P px
22190
13 -0.411281 1 P pz 10 -0.361965 1 P pz
22191
6 -0.195934 1 P py 5 -0.156287 1 P px
22193
Vector 12 Occ=0.000000D+00 E= 2.836479D-01
22194
MO Center= 3.3D-15, 1.6D-14, 4.1D-14, r^2= 4.6D+00
22195
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22196
----- ------------ --------------- ----- ------------ ---------------
22197
13 1.160541 1 P pz 10 1.021384 1 P pz
22198
12 0.449012 1 P py 9 0.395172 1 P py
22201
Vector 13 Occ=0.000000D+00 E= 3.016990D-01
22202
MO Center= -3.0D-14, -2.4D-14, -3.5D-14, r^2= 3.0D+00
22203
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22204
----- ------------ --------------- ----- ------------ ---------------
22205
4 1.839048 1 P s 3 1.520211 1 P s
22207
Vector 14 Occ=0.000000D+00 E= 6.788664D-01
22208
MO Center= -5.0D-16, -1.6D-15, -1.0D-15, r^2= 8.9D-01
22209
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22210
----- ------------ --------------- ----- ------------ ---------------
22211
18 1.639626 1 P dyz 16 0.548521 1 P dxz
22213
Vector 15 Occ=0.000000D+00 E= 6.788664D-01
22214
MO Center= -1.1D-15, -9.2D-16, -9.4D-16, r^2= 8.9D-01
22215
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22216
----- ------------ --------------- ----- ------------ ---------------
22217
16 1.245193 1 P dxz 15 1.152255 1 P dxy
22218
18 -0.345209 1 P dyz
22220
Vector 16 Occ=0.000000D+00 E= 6.788664D-01
22221
MO Center= -1.3D-15, 1.2D-16, -5.0D-16, r^2= 8.9D-01
22222
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22223
----- ------------ --------------- ----- ------------ ---------------
22224
15 1.275688 1 P dxy 16 -1.067038 1 P dxz
22225
18 0.438328 1 P dyz
22227
Vector 17 Occ=0.000000D+00 E= 6.788664D-01
22228
MO Center= 1.2D-16, -7.9D-16, -1.3D-15, r^2= 8.9D-01
22229
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22230
----- ------------ --------------- ----- ------------ ---------------
22231
19 0.932506 1 P dzz 17 -0.760493 1 P dyy
22232
15 0.186644 1 P dxy 14 -0.172013 1 P dxx
22234
Vector 18 Occ=0.000000D+00 E= 6.788664D-01
22235
MO Center= -2.0D-15, -6.0D-16, -3.0D-16, r^2= 8.9D-01
22236
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22237
----- ------------ --------------- ----- ------------ ---------------
22238
14 0.984768 1 P dxx 17 -0.642770 1 P dyy
22239
19 -0.341998 1 P dzz
22241
Vector 19 Occ=0.000000D+00 E= 3.293198D+00
22242
MO Center= -2.0D-17, -1.2D-17, -8.4D-18, r^2= 7.5D-01
22243
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22244
----- ------------ --------------- ----- ------------ ---------------
22245
3 5.880641 1 P s 14 2.590516 1 P dxx
22246
17 2.590516 1 P dyy 19 2.590516 1 P dzz
22247
2 0.631420 1 P s 1 0.203443 1 P s
22250
DFT Final Beta Molecular Orbital Analysis
22251
-----------------------------------------
22253
Vector 1 Occ=1.000000D+00 E=-7.816522D+01
22254
MO Center= 1.1D-18, 2.4D-19, -1.4D-18, r^2= 4.1D-03
22255
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22256
----- ------------ --------------- ----- ------------ ---------------
22259
Vector 2 Occ=1.000000D+00 E=-6.870654D+00
22260
MO Center= 1.5D-17, -5.7D-18, 1.3D-16, r^2= 9.1D-02
22261
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22262
----- ------------ --------------- ----- ------------ ---------------
22263
2 1.042372 1 P s 1 0.297607 1 P s
22265
Vector 3 Occ=1.000000D+00 E=-4.986598D+00
22266
MO Center= 4.4D-17, -7.3D-17, -7.9D-17, r^2= 8.3D-02
22267
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22268
----- ------------ --------------- ----- ------------ ---------------
22269
7 0.907601 1 P pz 5 0.384459 1 P px
22271
Vector 4 Occ=1.000000D+00 E=-4.986598D+00
22272
MO Center= 7.7D-18, 9.5D-17, -3.7D-17, r^2= 8.3D-02
22273
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22274
----- ------------ --------------- ----- ------------ ---------------
22275
6 0.817313 1 P py 5 0.465504 1 P px
22278
Vector 5 Occ=1.000000D+00 E=-4.986598D+00
22279
MO Center= 5.2D-17, -2.0D-17, -4.6D-17, r^2= 8.3D-02
22280
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22281
----- ------------ --------------- ----- ------------ ---------------
22282
5 0.792785 1 P px 6 -0.550952 1 P py
22285
Vector 6 Occ=1.000000D+00 E=-5.424886D-01
22286
MO Center= -6.5D-15, -6.6D-15, -6.8D-15, r^2= 1.3D+00
22287
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22288
----- ------------ --------------- ----- ------------ ---------------
22289
3 0.561327 1 P s 4 -0.528779 1 P s
22292
Vector 7 Occ=0.000000D+00 E=-8.267050D-02
22293
MO Center= -2.5D-15, 3.8D-15, -2.0D-16, r^2= 2.5D+00
22294
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22295
----- ------------ --------------- ----- ------------ ---------------
22296
12 -0.523370 1 P py 9 0.480924 1 P py
22297
11 0.274530 1 P px 8 -0.252265 1 P px
22300
Vector 8 Occ=0.000000D+00 E=-8.267050D-02
22301
MO Center= 8.1D-15, 4.1D-15, -3.6D-15, r^2= 2.5D+00
22302
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22303
----- ------------ --------------- ----- ------------ ---------------
22304
11 -0.496058 1 P px 8 0.455826 1 P px
22305
12 -0.265584 1 P py 9 0.244045 1 P py
22306
13 0.181427 1 P pz 5 -0.178399 1 P px
22307
10 -0.166713 1 P pz
22309
Vector 9 Occ=0.000000D+00 E=-8.267050D-02
22310
MO Center= 3.7D-15, 1.3D-15, 1.3D-14, r^2= 2.5D+00
22311
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22312
----- ------------ --------------- ----- ------------ ---------------
22313
13 -0.562466 1 P pz 10 0.516848 1 P pz
22314
7 -0.202281 1 P pz 11 -0.167582 1 P px
22317
Vector 10 Occ=0.000000D+00 E= 3.208826D-01
22318
MO Center= 1.4D-13, -1.2D-14, -2.5D-14, r^2= 3.8D+00
22319
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22320
----- ------------ --------------- ----- ------------ ---------------
22321
8 1.220048 1 P px 11 1.128279 1 P px
22322
5 -0.312867 1 P px 10 -0.209456 1 P pz
22323
13 -0.193701 1 P pz
22325
Vector 11 Occ=0.000000D+00 E= 3.208826D-01
22326
MO Center= 6.7D-15, 3.3D-15, 3.8D-14, r^2= 3.8D+00
22327
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22328
----- ------------ --------------- ----- ------------ ---------------
22329
10 1.217019 1 P pz 13 1.125477 1 P pz
22330
7 -0.312090 1 P pz 8 0.217622 1 P px
22333
Vector 12 Occ=0.000000D+00 E= 3.208826D-01
22334
MO Center= 7.2D-15, 1.3D-13, -1.4D-14, r^2= 3.8D+00
22335
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22336
----- ------------ --------------- ----- ------------ ---------------
22337
9 1.232748 1 P py 12 1.140023 1 P py
22340
Vector 13 Occ=0.000000D+00 E= 3.231565D-01
22341
MO Center= -1.6D-13, -1.2D-13, -4.4D-15, r^2= 2.9D+00
22342
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22343
----- ------------ --------------- ----- ------------ ---------------
22344
4 1.816198 1 P s 3 1.462240 1 P s
22345
14 -0.164501 1 P dxx 17 -0.164501 1 P dyy
22346
19 -0.164501 1 P dzz
22348
Vector 14 Occ=0.000000D+00 E= 8.090132D-01
22349
MO Center= -9.1D-17, 1.0D-16, 7.5D-16, r^2= 8.9D-01
22350
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22351
----- ------------ --------------- ----- ------------ ---------------
22352
16 1.532517 1 P dxz 18 -0.765959 1 P dyz
22353
15 0.254353 1 P dxy
22355
Vector 15 Occ=0.000000D+00 E= 8.090132D-01
22356
MO Center= 4.9D-16, 7.8D-16, -3.6D-16, r^2= 8.9D-01
22357
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22358
----- ------------ --------------- ----- ------------ ---------------
22359
15 1.624781 1 P dxy 16 -0.422726 1 P dxz
22360
18 -0.306846 1 P dyz 19 0.160769 1 P dzz
22362
Vector 16 Occ=0.000000D+00 E= 8.090132D-01
22363
MO Center= 5.6D-16, 7.2D-16, 1.6D-15, r^2= 8.9D-01
22364
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22365
----- ------------ --------------- ----- ------------ ---------------
22366
18 1.521564 1 P dyz 16 0.687131 1 P dxz
22367
15 0.442766 1 P dxy
22369
Vector 17 Occ=0.000000D+00 E= 8.090132D-01
22370
MO Center= 1.0D-15, 3.5D-16, 5.8D-16, r^2= 8.9D-01
22371
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22372
----- ------------ --------------- ----- ------------ ---------------
22373
14 0.978293 1 P dxx 19 -0.607205 1 P dzz
22374
17 -0.371089 1 P dyy 15 0.265270 1 P dxy
22376
Vector 18 Occ=0.000000D+00 E= 8.090132D-01
22377
MO Center= 1.3D-16, 1.0D-15, 4.1D-16, r^2= 8.9D-01
22378
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22379
----- ------------ --------------- ----- ------------ ---------------
22380
17 0.927854 1 P dyy 19 -0.774751 1 P dzz
22381
15 0.170241 1 P dxy 14 -0.153103 1 P dxx
22383
Vector 19 Occ=0.000000D+00 E= 3.345926D+00
22384
MO Center= -1.8D-17, -6.8D-18, -2.1D-17, r^2= 7.3D-01
22385
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22386
----- ------------ --------------- ----- ------------ ---------------
22387
3 5.903692 1 P s 14 2.588385 1 P dxx
22388
17 2.588385 1 P dyy 19 2.588385 1 P dzz
22389
2 0.633578 1 P s 1 0.204874 1 P s
22392
alpha - beta orbital overlaps
22393
-----------------------------
22396
alpha 1 2 3 4 5 6 7 8 9 10
22397
beta 1 2 4 3 5 6 8 7 9 10
22398
overlap 1.000 1.000 0.787 0.986 0.773 0.999 0.854 0.820 0.806 0.789
22401
alpha 11 12 13 14 15 16 17 18 19
22402
beta 12 11 13 16 14 15 18 17 19
22403
overlap 0.783 0.935 0.999 0.943 0.822 0.780 0.923 0.940 1.000
22405
--------------------------
22406
Expectation value of S2:
22407
--------------------------
22408
<S2> = 3.7522 (Exact = 3.7500)
22411
Task times cpu: 8.3s wall: 8.4s
22414
NWChem Input Module
22415
-------------------
22423
int_init: cando_txs set to always be F
22424
Caching 1-el integrals
22426
General Information
22427
-------------------
22428
SCF calculation type: DFT
22429
Wavefunction type: spin polarized.
22431
No. of electrons : 15
22432
Alpha electrons : 9
22435
Spin multiplicity: 4
22436
Use of symmetry is: off; symmetry adaption is: off
22437
Maximum number of iterations: 30
22438
AO basis - number of functions: 19
22439
number of shells: 8
22440
Convergence on energy requested: 1.00D-06
22441
Convergence on density requested: 1.00D-05
22442
Convergence on gradient requested: 5.00D-04
22446
M06 Method XC Functional
22447
Hartree-Fock (Exact) Exchange 0.270
22448
M06 Exchange Functional 1.000
22449
M06 Correlation Potential 1.000
22453
Grid used for XC integration: medium
22454
Radial quadrature: Mura-Knowles
22455
Angular quadrature: Lebedev.
22456
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
22457
--- ---------- --------- --------- ---------
22459
Grid pruning is: on
22460
Number of quadrature shells: 88
22461
Spatial weights used: Erf1
22463
Convergence Information
22464
-----------------------
22465
Convergence aids based upon iterative change in
22466
total energy or number of iterations.
22467
Levelshifting, if invoked, occurs when the
22468
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
22469
DIIS, if invoked, will attempt to extrapolate
22470
using up to (NFOCK): 10 stored Fock matrices.
22472
Damping( 0%) Levelshifting(0.5) DIIS
22473
--------------- ------------------- ---------------
22474
dE on: start ASAP start
22475
dE off: 2 iters 30 iters 30 iters
22478
Screening Tolerance Information
22479
-------------------------------
22480
Density screening/tol_rho: 1.00D-10
22481
AO Gaussian exp screening on grid/accAOfunc: 14
22482
CD Gaussian exp screening on grid/accCDfunc: 20
22483
XC Gaussian exp screening on grid/accXCfunc: 20
22484
Schwarz screening/accCoul: 1.00D-08
22487
Superposition of Atomic Density Guess
22488
-------------------------------------
22490
Sum of atomic energies: -340.59105084
22492
Non-variational initial energy
22493
------------------------------
22495
Total energy = -340.302856
22496
1-e energy = -471.084403
22497
2-e energy = 130.781547
22501
Time after variat. SCF: 352.9
22502
Time prior to 1st pass: 352.9
22504
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
22505
Record size in doubles = 12289 No. of grid_pts per rec = 3070
22506
Max. records in memory = 20 Max. recs in file = 56134
22509
Memory utilization after 1st SCF pass:
22510
Heap Space remaining (MW): 12.86 12860840
22511
Stack Space remaining (MW): 13.11 13106944
22513
convergence iter energy DeltaE RMS-Dens Diis-err time
22514
---------------- ----- ----------------- --------- --------- --------- ------
22515
d= 0,ls=0.0,diis 1 -341.1743994008 -3.41D+02 2.67D-02 4.26D-02 354.4
22518
d= 0,ls=0.0,diis 2 -341.1966492149 -2.22D-02 7.93D-03 3.58D-03 356.0
22520
d= 0,ls=0.0,diis 3 -341.1993895737 -2.74D-03 2.18D-03 2.34D-04 357.5
22522
d= 0,ls=0.0,diis 4 -341.1994970223 -1.07D-04 5.70D-04 3.09D-05 359.0
22524
d= 0,ls=0.0,diis 5 -341.1995164114 -1.94D-05 5.62D-05 1.36D-07 360.6
22526
d= 0,ls=0.0,diis 6 -341.1995165624 -1.51D-07 2.07D-06 5.71D-10 362.1
22530
Total DFT energy = -341.199516562438
22531
One electron energy = -471.592978721416
22532
Coulomb energy = 153.520135650077
22533
Exchange-Corr. energy = -23.126673491099
22534
Nuclear repulsion energy = 0.000000000000
22536
Numeric. integr. density = 14.999999990261
22538
Total iterative time = 9.2s
22542
DFT Final Alpha Molecular Orbital Analysis
22543
------------------------------------------
22545
Vector 1 Occ=1.000000D+00 E=-7.727526D+01
22546
MO Center= -4.8D-18, 5.0D-18, -1.4D-18, r^2= 4.1D-03
22547
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22548
----- ------------ --------------- ----- ------------ ---------------
22551
Vector 2 Occ=1.000000D+00 E=-6.687439D+00
22552
MO Center= 1.0D-16, 1.2D-16, 1.4D-16, r^2= 9.0D-02
22553
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22554
----- ------------ --------------- ----- ------------ ---------------
22555
2 1.044132 1 P s 1 0.298567 1 P s
22557
Vector 3 Occ=1.000000D+00 E=-4.806881D+00
22558
MO Center= -1.0D-16, 5.3D-17, -3.1D-17, r^2= 8.3D-02
22559
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22560
----- ------------ --------------- ----- ------------ ---------------
22561
5 0.698099 1 P px 6 -0.536180 1 P py
22564
Vector 4 Occ=1.000000D+00 E=-4.806881D+00
22565
MO Center= 6.4D-17, -3.8D-18, -1.1D-16, r^2= 8.3D-02
22566
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22567
----- ------------ --------------- ----- ------------ ---------------
22568
7 0.868089 1 P pz 5 -0.464564 1 P px
22570
Vector 5 Occ=1.000000D+00 E=-4.806881D+00
22571
MO Center= -4.1D-18, -9.5D-17, -3.2D-17, r^2= 8.3D-02
22572
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22573
----- ------------ --------------- ----- ------------ ---------------
22574
6 0.825778 1 P py 5 0.537028 1 P px
22576
Vector 6 Occ=1.000000D+00 E=-6.049792D-01
22577
MO Center= 1.8D-15, 1.6D-15, 2.4D-15, r^2= 1.2D+00
22578
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22579
----- ------------ --------------- ----- ------------ ---------------
22580
3 0.637112 1 P s 4 -0.423907 1 P s
22583
Vector 7 Occ=1.000000D+00 E=-2.618390D-01
22584
MO Center= -1.2D-15, 3.3D-16, -1.8D-15, r^2= 1.8D+00
22585
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22586
----- ------------ --------------- ----- ------------ ---------------
22587
10 0.672273 1 P pz 8 0.389525 1 P px
22588
13 -0.284570 1 P pz 7 -0.234341 1 P pz
22589
11 -0.164884 1 P px 9 -0.158424 1 P py
22591
Vector 8 Occ=1.000000D+00 E=-2.618390D-01
22592
MO Center= -3.8D-16, -1.7D-16, 1.6D-16, r^2= 1.8D+00
22593
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22594
----- ------------ --------------- ----- ------------ ---------------
22595
8 0.689709 1 P px 10 -0.388281 1 P pz
22596
11 -0.291950 1 P px 5 -0.240419 1 P px
22599
Vector 9 Occ=1.000000D+00 E=-2.618390D-01
22600
MO Center= -1.9D-16, -2.2D-15, -5.0D-16, r^2= 1.8D+00
22601
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22602
----- ------------ --------------- ----- ------------ ---------------
22603
9 0.775476 1 P py 12 -0.328255 1 P py
22604
6 -0.270315 1 P py 10 0.161450 1 P pz
22606
Vector 10 Occ=0.000000D+00 E= 2.313358D-01
22607
MO Center= 6.9D-15, -5.9D-16, -4.4D-16, r^2= 4.6D+00
22608
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22609
----- ------------ --------------- ----- ------------ ---------------
22610
11 1.242514 1 P px 8 1.094936 1 P px
22613
Vector 11 Occ=0.000000D+00 E= 2.313358D-01
22614
MO Center= 8.6D-16, 1.4D-14, -4.5D-16, r^2= 4.6D+00
22615
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22616
----- ------------ --------------- ----- ------------ ---------------
22617
12 1.243705 1 P py 9 1.095986 1 P py
22620
Vector 12 Occ=0.000000D+00 E= 2.313358D-01
22621
MO Center= 5.5D-16, 3.2D-16, 9.0D-15, r^2= 4.6D+00
22622
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22623
----- ------------ --------------- ----- ------------ ---------------
22624
13 1.243977 1 P pz 10 1.096225 1 P pz
22627
Vector 13 Occ=0.000000D+00 E= 2.818731D-01
22628
MO Center= -8.5D-15, -1.4D-14, -8.2D-15, r^2= 3.0D+00
22629
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22630
----- ------------ --------------- ----- ------------ ---------------
22631
4 1.843386 1 P s 3 1.539180 1 P s
22633
Vector 14 Occ=0.000000D+00 E= 6.189067D-01
22634
MO Center= 1.0D-18, 1.5D-16, -2.2D-17, r^2= 8.9D-01
22635
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22636
----- ------------ --------------- ----- ------------ ---------------
22637
18 1.669030 1 P dyz 15 -0.443612 1 P dxy
22639
Vector 15 Occ=0.000000D+00 E= 6.189067D-01
22640
MO Center= 2.4D-16, 3.3D-16, 5.1D-16, r^2= 8.9D-01
22641
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22642
----- ------------ --------------- ----- ------------ ---------------
22643
16 1.483788 1 P dxz 15 0.861878 1 P dxy
22644
18 0.189402 1 P dyz
22646
Vector 16 Occ=0.000000D+00 E= 6.189067D-01
22647
MO Center= 5.8D-17, 3.7D-16, -2.0D-16, r^2= 8.9D-01
22648
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22649
----- ------------ --------------- ----- ------------ ---------------
22650
15 1.370232 1 P dxy 16 -0.794959 1 P dxz
22651
17 -0.350578 1 P dyy 18 0.345608 1 P dyz
22652
19 0.199502 1 P dzz 14 0.151076 1 P dxx
22654
Vector 17 Occ=0.000000D+00 E= 6.189067D-01
22655
MO Center= 1.1D-16, 1.5D-16, 7.3D-18, r^2= 8.9D-01
22656
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22657
----- ------------ --------------- ----- ------------ ---------------
22658
19 0.961433 1 P dzz 14 -0.688164 1 P dxx
22659
17 -0.273269 1 P dyy 15 -0.198556 1 P dxy
22661
Vector 18 Occ=0.000000D+00 E= 6.189067D-01
22662
MO Center= 3.3D-16, 1.7D-16, 1.5D-16, r^2= 8.9D-01
22663
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22664
----- ------------ --------------- ----- ------------ ---------------
22665
17 0.890524 1 P dyy 14 -0.705220 1 P dxx
22666
16 -0.396829 1 P dxz 15 0.378702 1 P dxy
22667
18 0.222928 1 P dyz 19 -0.185304 1 P dzz
22669
Vector 19 Occ=0.000000D+00 E= 3.151629D+00
22670
MO Center= -1.0D-16, 2.3D-18, -5.9D-17, r^2= 7.6D-01
22671
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22672
----- ------------ --------------- ----- ------------ ---------------
22673
3 5.876269 1 P s 14 2.590959 1 P dxx
22674
17 2.590959 1 P dyy 19 2.590959 1 P dzz
22675
2 0.630196 1 P s 1 0.202879 1 P s
22678
DFT Final Beta Molecular Orbital Analysis
22679
-----------------------------------------
22681
Vector 1 Occ=1.000000D+00 E=-7.726536D+01
22682
MO Center= 1.4D-18, -1.3D-18, -1.4D-19, r^2= 4.1D-03
22683
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22684
----- ------------ --------------- ----- ------------ ---------------
22687
Vector 2 Occ=1.000000D+00 E=-6.674643D+00
22688
MO Center= 1.5D-16, 7.4D-17, 2.5D-16, r^2= 9.0D-02
22689
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22690
----- ------------ --------------- ----- ------------ ---------------
22691
2 1.043878 1 P s 1 0.298413 1 P s
22693
Vector 3 Occ=1.000000D+00 E=-4.788283D+00
22694
MO Center= -1.1D-16, -4.8D-17, -1.5D-16, r^2= 8.3D-02
22695
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22696
----- ------------ --------------- ----- ------------ ---------------
22697
5 0.765165 1 P px 7 0.581011 1 P pz
22700
Vector 4 Occ=1.000000D+00 E=-4.788283D+00
22701
MO Center= -2.6D-18, 2.4D-18, -1.0D-17, r^2= 8.3D-02
22702
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22703
----- ------------ --------------- ----- ------------ ---------------
22704
6 0.955170 1 P py 5 -0.270903 1 P px
22706
Vector 5 Occ=1.000000D+00 E=-4.788283D+00
22707
MO Center= 5.5D-17, 2.7D-17, -7.2D-17, r^2= 8.3D-02
22708
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22709
----- ------------ --------------- ----- ------------ ---------------
22710
7 0.805087 1 P pz 5 -0.576135 1 P px
22712
Vector 6 Occ=1.000000D+00 E=-4.806024D-01
22713
MO Center= 9.8D-15, 9.9D-15, 1.0D-14, r^2= 1.2D+00
22714
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22715
----- ------------ --------------- ----- ------------ ---------------
22716
3 0.708844 1 P s 4 -0.484700 1 P s
22719
Vector 7 Occ=0.000000D+00 E=-9.830758D-02
22720
MO Center= -6.6D-15, 1.4D-15, 2.3D-15, r^2= 2.2D+00
22721
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22722
----- ------------ --------------- ----- ------------ ---------------
22723
8 0.655778 1 P px 11 -0.471054 1 P px
22726
Vector 8 Occ=0.000000D+00 E=-9.830758D-02
22727
MO Center= -8.3D-16, -1.4D-15, -1.1D-14, r^2= 2.2D+00
22728
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22729
----- ------------ --------------- ----- ------------ ---------------
22730
10 0.641345 1 P pz 13 -0.460687 1 P pz
22733
Vector 9 Occ=0.000000D+00 E=-9.830758D-02
22734
MO Center= 1.0D-15, -5.9D-15, 2.7D-15, r^2= 2.2D+00
22735
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22736
----- ------------ --------------- ----- ------------ ---------------
22737
9 0.647518 1 P py 12 -0.465121 1 P py
22740
Vector 10 Occ=0.000000D+00 E= 2.982060D-01
22741
MO Center= 3.3D-13, 3.2D-13, 3.4D-13, r^2= 3.0D+00
22742
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22743
----- ------------ --------------- ----- ------------ ---------------
22744
4 1.828485 1 P s 3 1.535140 1 P s
22746
Vector 11 Occ=0.000000D+00 E= 3.118543D-01
22747
MO Center= -2.5D-13, 2.9D-14, 2.8D-14, r^2= 4.2D+00
22748
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22749
----- ------------ --------------- ----- ------------ ---------------
22750
11 1.186073 1 P px 8 1.167951 1 P px
22753
Vector 12 Occ=0.000000D+00 E= 3.118543D-01
22754
MO Center= -2.1D-14, 6.6D-14, -2.7D-13, r^2= 4.2D+00
22755
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22756
----- ------------ --------------- ----- ------------ ---------------
22757
13 1.163270 1 P pz 10 1.145496 1 P pz
22758
7 -0.288920 1 P pz 12 -0.280449 1 P py
22761
Vector 13 Occ=0.000000D+00 E= 3.118543D-01
22762
MO Center= -5.5D-14, -4.1D-13, -9.3D-14, r^2= 4.2D+00
22763
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22764
----- ------------ --------------- ----- ------------ ---------------
22765
12 1.159816 1 P py 9 1.142095 1 P py
22766
6 -0.288062 1 P py 13 0.266427 1 P pz
22767
10 0.262356 1 P pz 11 0.158360 1 P px
22770
Vector 14 Occ=0.000000D+00 E= 7.429510D-01
22771
MO Center= 7.2D-16, -1.4D-15, -1.3D-15, r^2= 8.9D-01
22772
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22773
----- ------------ --------------- ----- ------------ ---------------
22774
18 1.412419 1 P dyz 15 -0.860091 1 P dxy
22775
16 -0.511952 1 P dxz
22777
Vector 15 Occ=0.000000D+00 E= 7.429510D-01
22778
MO Center= -2.7D-15, 1.2D-16, -6.1D-16, r^2= 8.9D-01
22779
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22780
----- ------------ --------------- ----- ------------ ---------------
22781
15 1.313577 1 P dxy 16 -1.043979 1 P dxz
22782
18 0.424220 1 P dyz
22784
Vector 16 Occ=0.000000D+00 E= 7.429510D-01
22785
MO Center= -3.3D-15, -2.7D-15, -2.9D-15, r^2= 8.9D-01
22786
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22787
----- ------------ --------------- ----- ------------ ---------------
22788
16 1.283186 1 P dxz 18 0.908231 1 P dyz
22789
15 0.722157 1 P dxy
22791
Vector 17 Occ=0.000000D+00 E= 7.429510D-01
22792
MO Center= -4.6D-16, -8.9D-16, -3.3D-15, r^2= 8.9D-01
22793
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22794
----- ------------ --------------- ----- ------------ ---------------
22795
19 0.991156 1 P dzz 17 -0.605527 1 P dyy
22796
14 -0.385628 1 P dxx
22798
Vector 18 Occ=0.000000D+00 E= 7.429510D-01
22799
MO Center= -2.3D-15, -1.9D-15, -6.5D-17, r^2= 8.9D-01
22800
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22801
----- ------------ --------------- ----- ------------ ---------------
22802
14 0.921800 1 P dxx 17 -0.792715 1 P dyy
22804
Vector 19 Occ=0.000000D+00 E= 3.240806D+00
22805
MO Center= -1.6D-16, -2.0D-16, -2.3D-16, r^2= 7.6D-01
22806
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22807
----- ------------ --------------- ----- ------------ ---------------
22808
3 5.869129 1 P s 14 2.590159 1 P dxx
22809
17 2.590159 1 P dyy 19 2.590159 1 P dzz
22810
2 0.623288 1 P s 1 0.201513 1 P s
22813
alpha - beta orbital overlaps
22814
-----------------------------
22817
alpha 1 2 3 4 5 6 7 8 9 10
22818
beta 1 2 4 5 3 6 8 7 9 11
22819
overlap 1.000 1.000 0.741 0.960 0.717 0.999 0.843 0.919 0.908 0.991
22822
alpha 11 12 13 14 15 16 17 18 19
22823
beta 13 12 10 14 16 15 17 18 19
22824
overlap 0.956 0.957 0.999 0.906 0.903 0.912 0.919 0.879 1.000
22826
--------------------------
22827
Expectation value of S2:
22828
--------------------------
22829
<S2> = 3.7515 (Exact = 3.7500)
22832
Task times cpu: 9.3s wall: 9.4s
22835
NWChem Input Module
22836
-------------------
22844
int_init: cando_txs set to always be F
22845
Caching 1-el integrals
22847
General Information
22848
-------------------
22849
SCF calculation type: DFT
22850
Wavefunction type: spin polarized.
22852
No. of electrons : 15
22853
Alpha electrons : 9
22856
Spin multiplicity: 4
22857
Use of symmetry is: off; symmetry adaption is: off
22858
Maximum number of iterations: 30
22859
AO basis - number of functions: 19
22860
number of shells: 8
22861
Convergence on energy requested: 1.00D-06
22862
Convergence on density requested: 1.00D-05
22863
Convergence on gradient requested: 5.00D-04
22867
M06-L Method XC Functional
22868
M06-L Exchange Functional 1.000
22869
M06-L Correlation Potential 1.000
22873
Grid used for XC integration: medium
22874
Radial quadrature: Mura-Knowles
22875
Angular quadrature: Lebedev.
22876
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
22877
--- ---------- --------- --------- ---------
22879
Grid pruning is: on
22880
Number of quadrature shells: 88
22881
Spatial weights used: Erf1
22883
Convergence Information
22884
-----------------------
22885
Convergence aids based upon iterative change in
22886
total energy or number of iterations.
22887
Levelshifting, if invoked, occurs when the
22888
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
22889
DIIS, if invoked, will attempt to extrapolate
22890
using up to (NFOCK): 10 stored Fock matrices.
22892
Damping( 0%) Levelshifting(0.5) DIIS
22893
--------------- ------------------- ---------------
22894
dE on: start ASAP start
22895
dE off: 2 iters 30 iters 30 iters
22898
Screening Tolerance Information
22899
-------------------------------
22900
Density screening/tol_rho: 1.00D-10
22901
AO Gaussian exp screening on grid/accAOfunc: 14
22902
CD Gaussian exp screening on grid/accCDfunc: 20
22903
XC Gaussian exp screening on grid/accXCfunc: 20
22904
Schwarz screening/accCoul: 1.00D-08
22907
Superposition of Atomic Density Guess
22908
-------------------------------------
22910
Sum of atomic energies: -340.59105084
22912
Non-variational initial energy
22913
------------------------------
22915
Total energy = -340.302856
22916
1-e energy = -471.084403
22917
2-e energy = 130.781547
22921
Time after variat. SCF: 362.2
22922
Time prior to 1st pass: 362.2
22924
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
22925
Record size in doubles = 12289 No. of grid_pts per rec = 3070
22926
Max. records in memory = 20 Max. recs in file = 56134
22929
Memory utilization after 1st SCF pass:
22930
Heap Space remaining (MW): 12.86 12860840
22931
Stack Space remaining (MW): 13.11 13106944
22933
convergence iter energy DeltaE RMS-Dens Diis-err time
22934
---------------- ----- ----------------- --------- --------- --------- ------
22935
d= 0,ls=0.0,diis 1 -341.1763035090 -3.41D+02 2.73D-02 3.91D-02 363.8
22938
d= 0,ls=0.0,diis 2 -341.1987615905 -2.25D-02 6.26D-03 2.33D-03 365.3
22940
d= 0,ls=0.0,diis 3 -341.2010689140 -2.31D-03 1.81D-03 1.74D-04 366.8
22942
d= 0,ls=0.0,diis 4 -341.2011530807 -8.42D-05 4.94D-04 2.62D-05 368.4
22944
d= 0,ls=0.0,diis 5 -341.2011716118 -1.85D-05 9.80D-06 4.22D-09 369.9
22946
d= 0,ls=0.0,diis 6 -341.2011716150 -3.12D-09 6.96D-07 7.10D-11 371.5
22950
Total DFT energy = -341.201171614964
22951
One electron energy = -471.613681203193
22952
Coulomb energy = 153.552993407595
22953
Exchange-Corr. energy = -23.140483819367
22954
Nuclear repulsion energy = 0.000000000000
22956
Numeric. integr. density = 14.999999990877
22958
Total iterative time = 9.3s
22962
DFT Final Alpha Molecular Orbital Analysis
22963
------------------------------------------
22965
Vector 1 Occ=1.000000D+00 E=-7.680227D+01
22966
MO Center= -1.8D-18, 1.7D-18, -5.6D-19, r^2= 4.1D-03
22967
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22968
----- ------------ --------------- ----- ------------ ---------------
22971
Vector 2 Occ=1.000000D+00 E=-6.537614D+00
22972
MO Center= 2.9D-16, 3.8D-16, 3.0D-16, r^2= 8.9D-02
22973
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22974
----- ------------ --------------- ----- ------------ ---------------
22975
2 1.048928 1 P s 1 0.300439 1 P s
22977
Vector 3 Occ=1.000000D+00 E=-4.652398D+00
22978
MO Center= 4.5D-17, 1.1D-17, -1.5D-16, r^2= 8.3D-02
22979
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22980
----- ------------ --------------- ----- ------------ ---------------
22981
7 0.965926 1 P pz 6 -0.241244 1 P py
22983
Vector 4 Occ=1.000000D+00 E=-4.652398D+00
22984
MO Center= -4.2D-16, -2.5D-16, -7.3D-17, r^2= 8.3D-02
22985
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22986
----- ------------ --------------- ----- ------------ ---------------
22987
5 0.826106 1 P px 6 0.533828 1 P py
22990
Vector 5 Occ=1.000000D+00 E=-4.652398D+00
22991
MO Center= 1.1D-16, -1.4D-16, -6.0D-17, r^2= 8.3D-02
22992
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
22993
----- ------------ --------------- ----- ------------ ---------------
22994
6 0.805471 1 P py 5 -0.555662 1 P px
22997
Vector 6 Occ=1.000000D+00 E=-5.716970D-01
22998
MO Center= 8.0D-15, 7.9D-15, 7.6D-15, r^2= 1.2D+00
22999
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23000
----- ------------ --------------- ----- ------------ ---------------
23001
3 0.560459 1 P s 4 -0.439007 1 P s
23004
Vector 7 Occ=1.000000D+00 E=-2.383583D-01
23005
MO Center= -8.0D-15, -6.7D-16, -2.6D-15, r^2= 1.7D+00
23006
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23007
----- ------------ --------------- ----- ------------ ---------------
23008
8 0.722324 1 P px 10 0.308472 1 P pz
23009
11 -0.293448 1 P px 5 -0.251144 1 P px
23012
Vector 8 Occ=1.000000D+00 E=-2.383583D-01
23013
MO Center= 3.5D-15, -3.9D-15, -1.2D-15, r^2= 1.7D+00
23014
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23015
----- ------------ --------------- ----- ------------ ---------------
23016
9 0.674064 1 P py 10 0.324301 1 P pz
23017
8 -0.288415 1 P px 12 -0.273842 1 P py
23020
Vector 9 Occ=1.000000D+00 E=-2.383583D-01
23021
MO Center= 1.4D-15, 1.5D-15, 1.2D-15, r^2= 1.7D+00
23022
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23023
----- ------------ --------------- ----- ------------ ---------------
23024
10 0.665124 1 P pz 9 -0.403168 1 P py
23025
13 -0.270211 1 P pz 7 -0.231257 1 P pz
23026
8 -0.194375 1 P px 12 0.163789 1 P py
23028
Vector 10 Occ=0.000000D+00 E= 2.479268D-01
23029
MO Center= 1.1D-13, 6.2D-14, 8.1D-15, r^2= 4.6D+00
23030
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23031
----- ------------ --------------- ----- ------------ ---------------
23032
11 1.085635 1 P px 8 0.949153 1 P px
23033
12 0.614027 1 P py 9 0.536833 1 P py
23036
Vector 11 Occ=0.000000D+00 E= 2.479268D-01
23037
MO Center= -1.4D-14, 2.6D-14, -1.9D-15, r^2= 4.6D+00
23038
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23039
----- ------------ --------------- ----- ------------ ---------------
23040
12 1.087244 1 P py 9 0.950560 1 P py
23041
11 -0.607906 1 P px 8 -0.531482 1 P px
23044
Vector 12 Occ=0.000000D+00 E= 2.479268D-01
23045
MO Center= -6.5D-15, 3.6D-15, 7.9D-14, r^2= 4.6D+00
23046
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23047
----- ------------ --------------- ----- ------------ ---------------
23048
13 1.243283 1 P pz 10 1.086982 1 P pz
23051
Vector 13 Occ=0.000000D+00 E= 2.705224D-01
23052
MO Center= -8.7D-14, -9.0D-14, -8.4D-14, r^2= 3.0D+00
23053
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23054
----- ------------ --------------- ----- ------------ ---------------
23055
4 1.839981 1 P s 3 1.473648 1 P s
23057
Vector 14 Occ=0.000000D+00 E= 5.988564D-01
23058
MO Center= -1.8D-15, -1.5D-15, 3.6D-17, r^2= 8.9D-01
23059
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23060
----- ------------ --------------- ----- ------------ ---------------
23061
15 1.722910 1 P dxy 16 -0.151992 1 P dxz
23063
Vector 15 Occ=0.000000D+00 E= 5.988564D-01
23064
MO Center= 4.4D-16, -7.4D-16, -1.7D-15, r^2= 8.9D-01
23065
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23066
----- ------------ --------------- ----- ------------ ---------------
23067
18 1.525017 1 P dyz 16 -0.806453 1 P dxz
23068
15 -0.150511 1 P dxy
23070
Vector 16 Occ=0.000000D+00 E= 5.988564D-01
23071
MO Center= -2.2D-15, -1.3D-15, -1.9D-15, r^2= 8.9D-01
23072
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23073
----- ------------ --------------- ----- ------------ ---------------
23074
16 1.519515 1 P dxz 18 0.811757 1 P dyz
23076
Vector 17 Occ=0.000000D+00 E= 5.988564D-01
23077
MO Center= -1.5D-15, -2.0D-15, -2.2D-16, r^2= 8.9D-01
23078
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23079
----- ------------ --------------- ----- ------------ ---------------
23080
17 0.963861 1 P dyy 14 -0.710127 1 P dxx
23081
19 -0.253735 1 P dzz
23083
Vector 18 Occ=0.000000D+00 E= 5.988564D-01
23084
MO Center= -1.1D-15, -1.7D-16, -2.2D-15, r^2= 8.9D-01
23085
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23086
----- ------------ --------------- ----- ------------ ---------------
23087
19 0.964465 1 P dzz 14 -0.699230 1 P dxx
23088
17 -0.265235 1 P dyy
23090
Vector 19 Occ=0.000000D+00 E= 3.287406D+00
23091
MO Center= -3.3D-18, -8.2D-17, -3.8D-17, r^2= 7.4D-01
23092
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23093
----- ------------ --------------- ----- ------------ ---------------
23094
3 5.900357 1 P s 14 2.588890 1 P dxx
23095
17 2.588890 1 P dyy 19 2.588890 1 P dzz
23096
2 0.627987 1 P s 1 0.203039 1 P s
23099
DFT Final Beta Molecular Orbital Analysis
23100
-----------------------------------------
23102
Vector 1 Occ=1.000000D+00 E=-7.678699D+01
23103
MO Center= 5.2D-18, 8.1D-19, 1.5D-18, r^2= 4.1D-03
23104
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23105
----- ------------ --------------- ----- ------------ ---------------
23108
Vector 2 Occ=1.000000D+00 E=-6.529088D+00
23109
MO Center= 2.7D-16, 2.2D-16, 4.3D-16, r^2= 9.0D-02
23110
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23111
----- ------------ --------------- ----- ------------ ---------------
23112
2 1.047086 1 P s 1 0.299697 1 P s
23114
Vector 3 Occ=1.000000D+00 E=-4.636341D+00
23115
MO Center= -2.0D-16, -3.1D-16, -2.8D-16, r^2= 8.3D-02
23116
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23117
----- ------------ --------------- ----- ------------ ---------------
23118
7 0.603877 1 P pz 6 0.580237 1 P py
23121
Vector 4 Occ=1.000000D+00 E=-4.636341D+00
23122
MO Center= 1.1D-19, 1.9D-17, 1.7D-17, r^2= 8.3D-02
23123
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23124
----- ------------ --------------- ----- ------------ ---------------
23125
5 0.831616 1 P px 6 -0.455303 1 P py
23128
Vector 5 Occ=1.000000D+00 E=-4.636341D+00
23129
MO Center= 6.9D-18, 1.0D-16, -7.6D-17, r^2= 8.3D-02
23130
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23131
----- ------------ --------------- ----- ------------ ---------------
23132
7 -0.730902 1 P pz 6 0.668978 1 P py
23134
Vector 6 Occ=1.000000D+00 E=-4.378194D-01
23135
MO Center= 9.5D-15, 9.8D-15, 9.8D-15, r^2= 1.3D+00
23136
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23137
----- ------------ --------------- ----- ------------ ---------------
23138
3 0.663502 1 P s 4 -0.517340 1 P s
23141
Vector 7 Occ=0.000000D+00 E=-1.260274D-01
23142
MO Center= -1.2D-15, 7.7D-16, 3.3D-15, r^2= 2.2D+00
23143
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23144
----- ------------ --------------- ----- ------------ ---------------
23145
8 0.514695 1 P px 10 -0.400318 1 P pz
23146
11 -0.368755 1 P px 13 0.286809 1 P pz
23149
Vector 8 Occ=0.000000D+00 E=-1.260274D-01
23150
MO Center= -2.0D-15, 4.7D-15, -2.0D-15, r^2= 2.2D+00
23151
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23152
----- ------------ --------------- ----- ------------ ---------------
23153
8 0.388678 1 P px 10 0.387998 1 P pz
23154
9 -0.371543 1 P py 11 -0.278470 1 P px
23155
13 -0.277983 1 P pz 12 0.266194 1 P py
23157
Vector 9 Occ=0.000000D+00 E=-1.260274D-01
23158
MO Center= -2.3D-15, -1.1D-14, -7.3D-15, r^2= 2.2D+00
23159
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23160
----- ------------ --------------- ----- ------------ ---------------
23161
9 0.535837 1 P py 12 -0.383903 1 P py
23162
10 0.358971 1 P pz 13 -0.257186 1 P pz
23163
6 -0.197649 1 P py 8 0.153871 1 P px
23165
Vector 10 Occ=0.000000D+00 E= 2.959150D-01
23166
MO Center= 1.4D-13, 1.3D-14, -1.1D-14, r^2= 4.2D+00
23167
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23168
----- ------------ --------------- ----- ------------ ---------------
23169
11 1.191239 1 P px 8 1.172377 1 P px
23172
Vector 11 Occ=0.000000D+00 E= 2.959150D-01
23173
MO Center= -7.3D-15, 2.0D-13, 1.3D-13, r^2= 4.2D+00
23174
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23175
----- ------------ --------------- ----- ------------ ---------------
23176
12 1.021356 1 P py 9 1.005184 1 P py
23177
13 0.630107 1 P pz 10 0.620130 1 P pz
23178
6 -0.252664 1 P py 7 -0.155877 1 P pz
23180
Vector 12 Occ=0.000000D+00 E= 2.959150D-01
23181
MO Center= 7.7D-15, -2.8D-14, 4.8D-14, r^2= 4.2D+00
23182
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23183
----- ------------ --------------- ----- ------------ ---------------
23184
13 1.017073 1 P pz 10 1.000969 1 P pz
23185
12 -0.621558 1 P py 9 -0.611716 1 P py
23186
7 -0.251605 1 P pz 6 0.153762 1 P py
23188
Vector 13 Occ=0.000000D+00 E= 3.049216D-01
23189
MO Center= -1.3D-13, -1.9D-13, -1.6D-13, r^2= 2.9D+00
23190
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23191
----- ------------ --------------- ----- ------------ ---------------
23192
4 1.819389 1 P s 3 1.595124 1 P s
23194
Vector 14 Occ=0.000000D+00 E= 7.583943D-01
23195
MO Center= -2.5D-15, -1.3D-15, 3.4D-16, r^2= 8.9D-01
23196
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23197
----- ------------ --------------- ----- ------------ ---------------
23198
15 1.588205 1 P dxy 16 -0.675127 1 P dxz
23200
Vector 15 Occ=0.000000D+00 E= 7.583943D-01
23201
MO Center= 6.2D-16, -5.4D-16, -1.9D-15, r^2= 8.9D-01
23202
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23203
----- ------------ --------------- ----- ------------ ---------------
23204
18 1.458371 1 P dyz 16 -0.792959 1 P dxz
23205
15 -0.466835 1 P dxy
23207
Vector 16 Occ=0.000000D+00 E= 7.583943D-01
23208
MO Center= -3.2D-15, -2.1D-15, -3.0D-15, r^2= 8.9D-01
23209
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23210
----- ------------ --------------- ----- ------------ ---------------
23211
16 1.382848 1 P dxz 18 0.898884 1 P dyz
23212
15 0.507865 1 P dxy
23214
Vector 17 Occ=0.000000D+00 E= 7.583943D-01
23215
MO Center= -2.5D-15, -5.2D-17, -2.2D-15, r^2= 8.9D-01
23216
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23217
----- ------------ --------------- ----- ------------ ---------------
23218
14 0.892134 1 P dxx 19 -0.836163 1 P dzz
23220
Vector 18 Occ=0.000000D+00 E= 7.583943D-01
23221
MO Center= -3.8D-16, -2.7D-15, -1.3D-15, r^2= 8.9D-01
23222
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23223
----- ------------ --------------- ----- ------------ ---------------
23224
17 0.990629 1 P dyy 19 -0.545969 1 P dzz
23225
14 -0.444660 1 P dxx 18 0.207022 1 P dyz
23227
Vector 19 Occ=0.000000D+00 E= 3.344350D+00
23228
MO Center= -2.6D-17, 1.3D-16, 7.0D-17, r^2= 7.7D-01
23229
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23230
----- ------------ --------------- ----- ------------ ---------------
23231
3 5.858161 1 P s 14 2.591114 1 P dxx
23232
17 2.591114 1 P dyy 19 2.591114 1 P dzz
23233
2 0.619712 1 P s 1 0.200040 1 P s
23236
alpha - beta orbital overlaps
23237
-----------------------------
23240
alpha 1 2 3 4 5 6 7 8 9 10
23241
beta 1 2 5 3 4 6 8 9 7 10
23242
overlap 1.000 1.000 0.877 0.856 0.893 0.999 0.636 0.809 0.775 0.896
23245
alpha 11 12 13 14 15 16 17 18 19
23246
beta 11 12 13 14 15 16 18 17 19
23247
overlap 0.710 0.805 0.999 0.951 0.976 0.956 0.935 0.941 0.999
23249
--------------------------
23250
Expectation value of S2:
23251
--------------------------
23252
<S2> = 3.7526 (Exact = 3.7500)
23255
Task times cpu: 9.4s wall: 9.4s
23258
NWChem Input Module
23259
-------------------
23267
int_init: cando_txs set to always be F
23268
Caching 1-el integrals
23270
General Information
23271
-------------------
23272
SCF calculation type: DFT
23273
Wavefunction type: spin polarized.
23275
No. of electrons : 15
23276
Alpha electrons : 9
23279
Spin multiplicity: 4
23280
Use of symmetry is: off; symmetry adaption is: off
23281
Maximum number of iterations: 30
23282
AO basis - number of functions: 19
23283
number of shells: 8
23284
Convergence on energy requested: 1.00D-06
23285
Convergence on density requested: 1.00D-05
23286
Convergence on gradient requested: 5.00D-04
23290
M06-2X Method XC Functional
23291
Hartree-Fock (Exact) Exchange 0.540
23292
M06-2X Exchange Functional 1.000
23293
M06-2X Correlation Potential 1.000
23297
Grid used for XC integration: medium
23298
Radial quadrature: Mura-Knowles
23299
Angular quadrature: Lebedev.
23300
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
23301
--- ---------- --------- --------- ---------
23303
Grid pruning is: on
23304
Number of quadrature shells: 88
23305
Spatial weights used: Erf1
23307
Convergence Information
23308
-----------------------
23309
Convergence aids based upon iterative change in
23310
total energy or number of iterations.
23311
Levelshifting, if invoked, occurs when the
23312
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
23313
DIIS, if invoked, will attempt to extrapolate
23314
using up to (NFOCK): 10 stored Fock matrices.
23316
Damping( 0%) Levelshifting(0.5) DIIS
23317
--------------- ------------------- ---------------
23318
dE on: start ASAP start
23319
dE off: 2 iters 30 iters 30 iters
23322
Screening Tolerance Information
23323
-------------------------------
23324
Density screening/tol_rho: 1.00D-10
23325
AO Gaussian exp screening on grid/accAOfunc: 14
23326
CD Gaussian exp screening on grid/accCDfunc: 20
23327
XC Gaussian exp screening on grid/accXCfunc: 20
23328
Schwarz screening/accCoul: 1.00D-08
23331
Superposition of Atomic Density Guess
23332
-------------------------------------
23334
Sum of atomic energies: -340.59105084
23336
Non-variational initial energy
23337
------------------------------
23339
Total energy = -340.302856
23340
1-e energy = -471.084403
23341
2-e energy = 130.781547
23345
Time after variat. SCF: 371.6
23346
Time prior to 1st pass: 371.6
23348
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
23349
Record size in doubles = 12289 No. of grid_pts per rec = 3070
23350
Max. records in memory = 20 Max. recs in file = 56134
23353
Memory utilization after 1st SCF pass:
23354
Heap Space remaining (MW): 12.86 12860840
23355
Stack Space remaining (MW): 13.11 13106944
23357
convergence iter energy DeltaE RMS-Dens Diis-err time
23358
---------------- ----- ----------------- --------- --------- --------- ------
23359
d= 0,ls=0.0,diis 1 -341.1763425504 -3.41D+02 2.19D-02 3.64D-02 373.1
23362
d= 0,ls=0.0,diis 2 -341.1959905796 -1.96D-02 3.45D-03 9.16D-04 374.6
23364
d= 0,ls=0.0,diis 3 -341.1973124774 -1.32D-03 1.27D-03 9.08D-05 376.1
23366
d= 0,ls=0.0,diis 4 -341.1973748658 -6.24D-05 1.55D-04 2.63D-06 377.6
23368
d= 0,ls=0.0,diis 5 -341.1973787463 -3.88D-06 7.60D-05 2.02D-07 379.1
23370
d= 0,ls=0.0,diis 6 -341.1973790318 -2.86D-07 4.93D-07 1.43D-11 380.7
23374
Total DFT energy = -341.197379031841
23375
One electron energy = -471.466461146236
23376
Coulomb energy = 153.389023234627
23377
Exchange-Corr. energy = -23.119941120232
23378
Nuclear repulsion energy = 0.000000000000
23380
Numeric. integr. density = 14.999999990285
23382
Total iterative time = 9.1s
23386
DFT Final Alpha Molecular Orbital Analysis
23387
------------------------------------------
23389
Vector 1 Occ=1.000000D+00 E=-7.809728D+01
23390
MO Center= 1.9D-19, 1.2D-18, 2.1D-18, r^2= 4.1D-03
23391
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23392
----- ------------ --------------- ----- ------------ ---------------
23395
Vector 2 Occ=1.000000D+00 E=-6.885899D+00
23396
MO Center= -1.2D-16, -1.9D-16, -4.3D-16, r^2= 9.0D-02
23397
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23398
----- ------------ --------------- ----- ------------ ---------------
23399
2 1.044729 1 P s 1 0.298923 1 P s
23401
Vector 3 Occ=1.000000D+00 E=-5.012237D+00
23402
MO Center= -4.5D-17, -6.0D-17, 6.6D-17, r^2= 8.2D-02
23403
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23404
----- ------------ --------------- ----- ------------ ---------------
23405
7 -0.632334 1 P pz 5 0.611385 1 P px
23408
Vector 4 Occ=1.000000D+00 E=-5.012237D+00
23409
MO Center= -8.0D-17, 4.2D-17, -4.5D-17, r^2= 8.2D-02
23410
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23411
----- ------------ --------------- ----- ------------ ---------------
23412
6 0.776749 1 P py 5 -0.625899 1 P px
23414
Vector 5 Occ=1.000000D+00 E=-5.012237D+00
23415
MO Center= 1.9D-16, 1.6D-16, 3.0D-16, r^2= 8.2D-02
23416
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23417
----- ------------ --------------- ----- ------------ ---------------
23418
7 0.771519 1 P pz 5 0.479827 1 P px
23421
Vector 6 Occ=1.000000D+00 E=-6.693840D-01
23422
MO Center= -9.1D-15, -9.2D-15, -9.0D-15, r^2= 1.2D+00
23423
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23424
----- ------------ --------------- ----- ------------ ---------------
23425
3 0.624599 1 P s 4 -0.439790 1 P s
23428
Vector 7 Occ=1.000000D+00 E=-3.073110D-01
23429
MO Center= 3.8D-15, -4.0D-15, -2.4D-15, r^2= 1.8D+00
23430
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23431
----- ------------ --------------- ----- ------------ ---------------
23432
8 0.764410 1 P px 11 -0.323764 1 P px
23433
5 -0.262241 1 P px 9 -0.209547 1 P py
23435
Vector 8 Occ=1.000000D+00 E=-3.073110D-01
23436
MO Center= -2.3D-15, -1.7D-15, -3.1D-15, r^2= 1.8D+00
23437
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23438
----- ------------ --------------- ----- ------------ ---------------
23439
10 0.585997 1 P pz 9 -0.511009 1 P py
23440
13 -0.248197 1 P pz 12 0.216436 1 P py
23441
7 -0.201034 1 P pz 6 0.175309 1 P py
23444
Vector 9 Occ=1.000000D+00 E=-3.073110D-01
23445
MO Center= 9.5D-17, 7.5D-15, 6.9D-15, r^2= 1.8D+00
23446
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23447
----- ------------ --------------- ----- ------------ ---------------
23448
9 0.568844 1 P py 10 0.533704 1 P pz
23449
12 -0.240932 1 P py 13 -0.226049 1 P pz
23450
6 -0.195150 1 P py 7 -0.183094 1 P pz
23452
Vector 10 Occ=0.000000D+00 E= 2.796706D-01
23453
MO Center= -9.4D-14, 2.2D-15, -1.1D-14, r^2= 4.6D+00
23454
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23455
----- ------------ --------------- ----- ------------ ---------------
23456
11 1.238797 1 P px 8 1.091834 1 P px
23459
Vector 11 Occ=0.000000D+00 E= 2.796706D-01
23460
MO Center= -4.6D-15, -7.5D-14, 1.1D-14, r^2= 4.6D+00
23461
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23462
----- ------------ --------------- ----- ------------ ---------------
23463
12 1.230021 1 P py 9 1.084099 1 P py
23464
6 -0.260632 1 P py 13 -0.195450 1 P pz
23465
10 -0.172263 1 P pz
23467
Vector 12 Occ=0.000000D+00 E= 2.796706D-01
23468
MO Center= 8.0D-15, -1.5D-14, -8.5D-14, r^2= 4.6D+00
23469
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23470
----- ------------ --------------- ----- ------------ ---------------
23471
13 1.223917 1 P pz 10 1.078719 1 P pz
23472
7 -0.259338 1 P pz 12 0.200825 1 P py
23475
Vector 13 Occ=0.000000D+00 E= 2.957483D-01
23476
MO Center= 8.7D-14, 8.4D-14, 8.2D-14, r^2= 3.0D+00
23477
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23478
----- ------------ --------------- ----- ------------ ---------------
23479
4 1.839794 1 P s 3 1.492513 1 P s
23481
Vector 14 Occ=0.000000D+00 E= 6.641610D-01
23482
MO Center= 2.2D-15, -1.0D-15, 2.2D-15, r^2= 8.9D-01
23483
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23484
----- ------------ --------------- ----- ------------ ---------------
23485
16 1.656301 1 P dxz 18 -0.356548 1 P dyz
23486
15 -0.294968 1 P dxy
23488
Vector 15 Occ=0.000000D+00 E= 6.641610D-01
23489
MO Center= 8.9D-16, 3.9D-15, 3.4D-15, r^2= 8.9D-01
23490
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23491
----- ------------ --------------- ----- ------------ ---------------
23492
18 1.689653 1 P dyz 16 0.372918 1 P dxz
23494
Vector 16 Occ=0.000000D+00 E= 6.641610D-01
23495
MO Center= 3.1D-15, 3.9D-15, 4.2D-16, r^2= 8.9D-01
23496
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23497
----- ------------ --------------- ----- ------------ ---------------
23498
15 1.703149 1 P dxy 16 0.271920 1 P dxz
23500
Vector 17 Occ=0.000000D+00 E= 6.641610D-01
23501
MO Center= 2.4D-16, 3.5D-15, 3.4D-15, r^2= 8.9D-01
23502
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23503
----- ------------ --------------- ----- ------------ ---------------
23504
17 0.878579 1 P dyy 19 -0.836054 1 P dzz
23505
16 -0.192729 1 P dxz
23507
Vector 18 Occ=0.000000D+00 E= 6.641610D-01
23508
MO Center= 4.4D-15, 1.2D-15, 1.3D-15, r^2= 8.9D-01
23509
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23510
----- ------------ --------------- ----- ------------ ---------------
23511
14 0.996444 1 P dxx 19 -0.540978 1 P dzz
23512
17 -0.455467 1 P dyy
23514
Vector 19 Occ=0.000000D+00 E= 3.245164D+00
23515
MO Center= -7.5D-17, -7.0D-18, -4.3D-17, r^2= 7.5D-01
23516
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23517
----- ------------ --------------- ----- ------------ ---------------
23518
3 5.889622 1 P s 14 2.589847 1 P dxx
23519
17 2.589847 1 P dyy 19 2.589847 1 P dzz
23520
2 0.630919 1 P s 1 0.203700 1 P s
23523
DFT Final Beta Molecular Orbital Analysis
23524
-----------------------------------------
23526
Vector 1 Occ=1.000000D+00 E=-7.807626D+01
23527
MO Center= 2.3D-18, -1.1D-18, -1.3D-18, r^2= 4.1D-03
23528
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23529
----- ------------ --------------- ----- ------------ ---------------
23532
Vector 2 Occ=1.000000D+00 E=-6.877213D+00
23533
MO Center= -1.7D-16, -1.9D-16, -3.3D-17, r^2= 9.0D-02
23534
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23535
----- ------------ --------------- ----- ------------ ---------------
23536
2 1.044047 1 P s 1 0.298500 1 P s
23538
Vector 3 Occ=1.000000D+00 E=-4.987054D+00
23539
MO Center= 1.9D-16, 7.9D-17, 5.4D-17, r^2= 8.3D-02
23540
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23541
----- ------------ --------------- ----- ------------ ---------------
23542
5 0.701742 1 P px 7 0.512296 1 P pz
23545
Vector 4 Occ=1.000000D+00 E=-4.987054D+00
23546
MO Center= 9.4D-18, -3.8D-17, -2.8D-17, r^2= 8.3D-02
23547
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23548
----- ------------ --------------- ----- ------------ ---------------
23549
5 0.696094 1 P px 7 -0.626189 1 P pz
23552
Vector 5 Occ=1.000000D+00 E=-4.987054D+00
23553
MO Center= -1.2D-17, 4.4D-17, -3.6D-17, r^2= 8.3D-02
23554
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23555
----- ------------ --------------- ----- ------------ ---------------
23556
6 0.798360 1 P py 7 -0.582761 1 P pz
23558
Vector 6 Occ=1.000000D+00 E=-5.263275D-01
23559
MO Center= 1.6D-14, 1.6D-14, 1.6D-14, r^2= 1.3D+00
23560
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23561
----- ------------ --------------- ----- ------------ ---------------
23562
3 0.546741 1 P s 4 -0.520796 1 P s
23565
Vector 7 Occ=0.000000D+00 E=-8.966827D-02
23566
MO Center= -3.7D-16, 1.9D-15, 1.0D-15, r^2= 2.8D+00
23567
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23568
----- ------------ --------------- ----- ------------ ---------------
23569
11 0.495296 1 P px 12 -0.430186 1 P py
23570
8 -0.354739 1 P px 9 0.308106 1 P py
23572
Vector 8 Occ=0.000000D+00 E=-8.966827D-02
23573
MO Center= -9.6D-15, -1.2D-14, 1.0D-14, r^2= 2.8D+00
23574
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23575
----- ------------ --------------- ----- ------------ ---------------
23576
12 0.438039 1 P py 11 0.359675 1 P px
23577
13 -0.331807 1 P pz 9 -0.313731 1 P py
23578
8 -0.257605 1 P px 10 0.237646 1 P pz
23580
Vector 9 Occ=0.000000D+00 E=-8.966827D-02
23581
MO Center= -1.5D-14, -1.4D-14, -3.6D-14, r^2= 2.8D+00
23582
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23583
----- ------------ --------------- ----- ------------ ---------------
23584
13 0.565935 1 P pz 10 -0.405332 1 P pz
23585
11 0.238026 1 P px 12 0.233242 1 P py
23586
8 -0.170478 1 P px 9 -0.167052 1 P py
23589
Vector 10 Occ=0.000000D+00 E= 2.656529D-01
23590
MO Center= -4.5D-14, 4.8D-15, 9.9D-15, r^2= 3.5D+00
23591
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23592
----- ------------ --------------- ----- ------------ ---------------
23593
8 1.238999 1 P px 11 1.083987 1 P px
23594
5 -0.320677 1 P px 10 -0.257640 1 P pz
23595
13 -0.225406 1 P pz
23597
Vector 11 Occ=0.000000D+00 E= 2.656529D-01
23598
MO Center= -2.2D-14, -2.5D-14, -9.5D-14, r^2= 3.5D+00
23599
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23600
----- ------------ --------------- ----- ------------ ---------------
23601
10 1.199288 1 P pz 13 1.049244 1 P pz
23602
9 0.314609 1 P py 7 -0.310399 1 P pz
23603
8 0.279023 1 P px 12 0.275248 1 P py
23606
Vector 12 Occ=0.000000D+00 E= 2.656529D-01
23607
MO Center= -1.7D-15, -5.6D-14, 1.6D-14, r^2= 3.5D+00
23608
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23609
----- ------------ --------------- ----- ------------ ---------------
23610
9 1.225772 1 P py 12 1.072415 1 P py
23611
10 -0.332347 1 P pz 6 -0.317253 1 P py
23612
13 -0.290767 1 P pz
23614
Vector 13 Occ=0.000000D+00 E= 2.967837D-01
23615
MO Center= 8.1D-14, 8.9D-14, 8.2D-14, r^2= 2.9D+00
23616
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23617
----- ------------ --------------- ----- ------------ ---------------
23618
4 1.818204 1 P s 3 1.378681 1 P s
23619
14 -0.199939 1 P dxx 17 -0.199939 1 P dyy
23620
19 -0.199939 1 P dzz
23622
Vector 14 Occ=0.000000D+00 E= 7.966280D-01
23623
MO Center= -1.4D-15, -6.3D-16, -3.6D-16, r^2= 8.9D-01
23624
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23625
----- ------------ --------------- ----- ------------ ---------------
23626
14 0.995481 1 P dxx 17 -0.561363 1 P dyy
23627
19 -0.434119 1 P dzz
23629
Vector 15 Occ=0.000000D+00 E= 7.966280D-01
23630
MO Center= -4.4D-16, 3.3D-16, -1.3D-15, r^2= 8.9D-01
23631
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23632
----- ------------ --------------- ----- ------------ ---------------
23633
16 1.234435 1 P dxz 18 -1.164136 1 P dyz
23634
15 -0.346349 1 P dxy
23636
Vector 16 Occ=0.000000D+00 E= 7.966280D-01
23637
MO Center= -1.9D-15, -1.8D-15, -1.6D-15, r^2= 8.9D-01
23638
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23639
----- ------------ --------------- ----- ------------ ---------------
23640
16 1.205344 1 P dxz 18 1.119612 1 P dyz
23641
15 0.537718 1 P dxy
23643
Vector 17 Occ=0.000000D+00 E= 7.966280D-01
23644
MO Center= -5.7D-16, -9.8D-16, 3.3D-16, r^2= 8.9D-01
23645
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23646
----- ------------ --------------- ----- ------------ ---------------
23647
15 1.607408 1 P dxy 18 -0.621959 1 P dyz
23649
Vector 18 Occ=0.000000D+00 E= 7.966280D-01
23650
MO Center= -4.8D-17, -7.2D-16, -1.4D-15, r^2= 8.9D-01
23651
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23652
----- ------------ --------------- ----- ------------ ---------------
23653
19 -0.898831 1 P dzz 17 0.827076 1 P dyy
23655
Vector 19 Occ=0.000000D+00 E= 3.287405D+00
23656
MO Center= 2.1D-16, 2.0D-16, 2.4D-16, r^2= 7.2D-01
23657
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23658
----- ------------ --------------- ----- ------------ ---------------
23659
3 5.925052 1 P s 14 2.585830 1 P dxx
23660
17 2.585830 1 P dyy 19 2.585830 1 P dzz
23661
2 0.633826 1 P s 1 0.205920 1 P s
23664
alpha - beta orbital overlaps
23665
-----------------------------
23668
alpha 1 2 3 4 5 6 7 8 9 10
23669
beta 1 2 5 5 3 6 7 8 9 10
23670
overlap 1.000 1.000 0.668 0.721 0.939 0.999 0.866 0.877 0.867 0.915
23673
alpha 11 12 13 14 15 16 17 18 19
23674
beta 12 11 13 15 16 17 18 14 19
23675
overlap 0.958 0.909 0.999 0.852 0.782 0.916 0.980 0.988 1.000
23677
--------------------------
23678
Expectation value of S2:
23679
--------------------------
23680
<S2> = 3.7520 (Exact = 3.7500)
23683
Task times cpu: 9.2s wall: 9.3s
23686
NWChem Input Module
23687
-------------------
23695
int_init: cando_txs set to always be F
23696
Caching 1-el integrals
23698
General Information
23699
-------------------
23700
SCF calculation type: DFT
23701
Wavefunction type: spin polarized.
23703
No. of electrons : 15
23704
Alpha electrons : 9
23707
Spin multiplicity: 4
23708
Use of symmetry is: off; symmetry adaption is: off
23709
Maximum number of iterations: 30
23710
AO basis - number of functions: 19
23711
number of shells: 8
23712
Convergence on energy requested: 1.00D-06
23713
Convergence on density requested: 1.00D-05
23714
Convergence on gradient requested: 5.00D-04
23718
M06-HF Method XC Functional
23719
Hartree-Fock (Exact) Exchange 1.000
23720
M06-HF Exchange Functional 1.000
23721
M06-HF Correlation Potential 1.000
23725
Grid used for XC integration: medium
23726
Radial quadrature: Mura-Knowles
23727
Angular quadrature: Lebedev.
23728
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
23729
--- ---------- --------- --------- ---------
23731
Grid pruning is: on
23732
Number of quadrature shells: 88
23733
Spatial weights used: Erf1
23735
Convergence Information
23736
-----------------------
23737
Convergence aids based upon iterative change in
23738
total energy or number of iterations.
23739
Levelshifting, if invoked, occurs when the
23740
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
23741
DIIS, if invoked, will attempt to extrapolate
23742
using up to (NFOCK): 10 stored Fock matrices.
23744
Damping( 0%) Levelshifting(0.5) DIIS
23745
--------------- ------------------- ---------------
23746
dE on: start ASAP start
23747
dE off: 2 iters 30 iters 30 iters
23750
Screening Tolerance Information
23751
-------------------------------
23752
Density screening/tol_rho: 1.00D-10
23753
AO Gaussian exp screening on grid/accAOfunc: 14
23754
CD Gaussian exp screening on grid/accCDfunc: 20
23755
XC Gaussian exp screening on grid/accXCfunc: 20
23756
Schwarz screening/accCoul: 1.00D-08
23759
Superposition of Atomic Density Guess
23760
-------------------------------------
23762
Sum of atomic energies: -340.59105084
23764
Non-variational initial energy
23765
------------------------------
23767
Total energy = -340.302856
23768
1-e energy = -471.084403
23769
2-e energy = 130.781547
23773
Time after variat. SCF: 380.8
23774
Time prior to 1st pass: 380.8
23776
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
23777
Record size in doubles = 12289 No. of grid_pts per rec = 3070
23778
Max. records in memory = 20 Max. recs in file = 56134
23781
Memory utilization after 1st SCF pass:
23782
Heap Space remaining (MW): 12.86 12860840
23783
Stack Space remaining (MW): 13.11 13106944
23785
convergence iter energy DeltaE RMS-Dens Diis-err time
23786
---------------- ----- ----------------- --------- --------- --------- ------
23787
d= 0,ls=0.0,diis 1 -341.1826994577 -3.41D+02 2.06D-02 6.43D-02 382.3
23790
d= 0,ls=0.0,diis 2 -341.2067402522 -2.40D-02 3.03D-03 1.13D-03 383.9
23792
d= 0,ls=0.0,diis 3 -341.2085777007 -1.84D-03 1.25D-03 1.13D-04 385.4
23794
d= 0,ls=0.0,diis 4 -341.2088414376 -2.64D-04 5.40D-04 9.81D-06 387.0
23796
d= 0,ls=0.0,diis 5 -341.2088963324 -5.49D-05 1.57D-04 9.23D-07 388.5
23798
d= 0,ls=0.0,diis 6 -341.2088983513 -2.02D-06 1.19D-05 5.87D-09 390.0
23800
d= 0,ls=0.0,diis 7 -341.2088983559 -4.56D-09 2.24D-06 1.56D-10 391.6
23804
Total DFT energy = -341.208898355871
23805
One electron energy = -471.384212131132
23806
Coulomb energy = 153.301698135545
23807
Exchange-Corr. energy = -23.126384360284
23808
Nuclear repulsion energy = 0.000000000000
23810
Numeric. integr. density = 14.999999990627
23812
Total iterative time = 10.8s
23816
DFT Final Alpha Molecular Orbital Analysis
23817
------------------------------------------
23819
Vector 1 Occ=1.000000D+00 E=-7.922341D+01
23820
MO Center= 3.7D-18, 1.3D-18, -1.5D-18, r^2= 4.1D-03
23821
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23822
----- ------------ --------------- ----- ------------ ---------------
23825
Vector 2 Occ=1.000000D+00 E=-7.149814D+00
23826
MO Center= 3.7D-17, 1.9D-16, 1.9D-16, r^2= 9.1D-02
23827
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23828
----- ------------ --------------- ----- ------------ ---------------
23829
2 1.038736 1 P s 1 0.296793 1 P s
23831
Vector 3 Occ=1.000000D+00 E=-5.307901D+00
23832
MO Center= -4.0D-17, -3.6D-18, -1.1D-17, r^2= 8.2D-02
23833
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23834
----- ------------ --------------- ----- ------------ ---------------
23835
5 0.934249 1 P px 7 -0.339032 1 P pz
23837
Vector 4 Occ=1.000000D+00 E=-5.307901D+00
23838
MO Center= -5.5D-17, -2.4D-16, -7.8D-17, r^2= 8.2D-02
23839
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23840
----- ------------ --------------- ----- ------------ ---------------
23841
6 0.937327 1 P py 7 0.344376 1 P pz
23843
Vector 5 Occ=1.000000D+00 E=-5.307901D+00
23844
MO Center= -7.5D-17, 7.1D-17, -1.2D-16, r^2= 8.2D-02
23845
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23846
----- ------------ --------------- ----- ------------ ---------------
23847
7 0.874210 1 P pz 5 0.352640 1 P px
23850
Vector 6 Occ=1.000000D+00 E=-7.560117D-01
23851
MO Center= 5.0D-15, 4.9D-15, 4.4D-15, r^2= 1.2D+00
23852
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23853
----- ------------ --------------- ----- ------------ ---------------
23854
3 0.687155 1 P s 4 -0.433338 1 P s
23857
Vector 7 Occ=1.000000D+00 E=-3.677457D-01
23858
MO Center= -7.5D-16, -4.8D-15, 3.0D-17, r^2= 1.8D+00
23859
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23860
----- ------------ --------------- ----- ------------ ---------------
23861
9 0.735915 1 P py 12 -0.305095 1 P py
23862
8 0.257616 1 P px 6 -0.249674 1 P py
23865
Vector 8 Occ=1.000000D+00 E=-3.677457D-01
23866
MO Center= -1.1D-15, 2.4D-15, 1.5D-15, r^2= 1.8D+00
23867
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23868
----- ------------ --------------- ----- ------------ ---------------
23869
8 0.749921 1 P px 11 -0.310902 1 P px
23870
9 -0.269468 1 P py 5 -0.254426 1 P px
23872
Vector 9 Occ=1.000000D+00 E=-3.677457D-01
23873
MO Center= 1.5D-15, 1.9D-15, -1.2D-15, r^2= 1.8D+00
23874
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23875
----- ------------ --------------- ----- ------------ ---------------
23876
10 0.779104 1 P pz 13 -0.323000 1 P pz
23879
Vector 10 Occ=0.000000D+00 E= 3.147621D-01
23880
MO Center= -6.5D-15, 5.4D-15, -7.8D-16, r^2= 4.6D+00
23881
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23882
----- ------------ --------------- ----- ------------ ---------------
23883
11 0.988263 1 P px 8 0.867429 1 P px
23884
12 -0.750514 1 P py 9 -0.658749 1 P py
23885
5 -0.207338 1 P px 6 0.157458 1 P py
23887
Vector 11 Occ=0.000000D+00 E= 3.147621D-01
23888
MO Center= -2.2D-14, -3.1D-14, -5.4D-15, r^2= 4.6D+00
23889
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23890
----- ------------ --------------- ----- ------------ ---------------
23891
12 0.995105 1 P py 9 0.873434 1 P py
23892
11 0.729977 1 P px 8 0.640723 1 P px
23893
6 -0.208773 1 P py 13 0.187630 1 P pz
23894
10 0.164688 1 P pz 5 -0.153149 1 P px
23896
Vector 12 Occ=0.000000D+00 E= 3.147621D-01
23897
MO Center= 4.2D-15, 1.3D-15, -2.2D-14, r^2= 4.6D+00
23898
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23899
----- ------------ --------------- ----- ------------ ---------------
23900
13 1.226674 1 P pz 10 1.076690 1 P pz
23901
7 -0.257357 1 P pz 11 -0.220850 1 P px
23904
Vector 13 Occ=0.000000D+00 E= 3.218839D-01
23905
MO Center= 2.6D-14, 2.4D-14, 2.9D-14, r^2= 3.0D+00
23906
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23907
----- ------------ --------------- ----- ------------ ---------------
23908
4 1.841342 1 P s 3 1.485992 1 P s
23910
Vector 14 Occ=0.000000D+00 E= 7.179405D-01
23911
MO Center= -2.1D-15, -1.8D-16, -1.7D-15, r^2= 8.9D-01
23912
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23913
----- ------------ --------------- ----- ------------ ---------------
23914
14 0.894939 1 P dxx 19 -0.826495 1 P dzz
23916
Vector 15 Occ=0.000000D+00 E= 7.179405D-01
23917
MO Center= -4.1D-16, -1.3D-15, -1.7D-15, r^2= 8.9D-01
23918
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23919
----- ------------ --------------- ----- ------------ ---------------
23920
18 1.664192 1 P dyz 16 0.470677 1 P dxz
23922
Vector 16 Occ=0.000000D+00 E= 7.179405D-01
23923
MO Center= -1.4D-15, -1.3D-15, -3.5D-16, r^2= 8.9D-01
23924
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23925
----- ------------ --------------- ----- ------------ ---------------
23926
15 1.610932 1 P dxy 16 0.602230 1 P dxz
23927
18 -0.185980 1 P dyz
23929
Vector 17 Occ=0.000000D+00 E= 7.179405D-01
23930
MO Center= -1.3D-15, 6.7D-16, -1.1D-15, r^2= 8.9D-01
23931
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23932
----- ------------ --------------- ----- ------------ ---------------
23933
16 1.551732 1 P dxz 15 -0.633575 1 P dxy
23934
18 -0.426219 1 P dyz
23936
Vector 18 Occ=0.000000D+00 E= 7.179405D-01
23937
MO Center= -3.6D-16, -2.0D-15, -5.7D-16, r^2= 8.9D-01
23938
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23939
----- ------------ --------------- ----- ------------ ---------------
23940
17 0.997215 1 P dyy 19 -0.557935 1 P dzz
23941
14 -0.439280 1 P dxx
23943
Vector 19 Occ=0.000000D+00 E= 3.200105D+00
23944
MO Center= 3.1D-17, 2.8D-17, 1.5D-17, r^2= 7.5D-01
23945
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23946
----- ------------ --------------- ----- ------------ ---------------
23947
3 5.884488 1 P s 14 2.589850 1 P dxx
23948
17 2.589850 1 P dyy 19 2.589850 1 P dzz
23949
2 0.635622 1 P s 1 0.205140 1 P s
23952
DFT Final Beta Molecular Orbital Analysis
23953
-----------------------------------------
23955
Vector 1 Occ=1.000000D+00 E=-7.919801D+01
23956
MO Center= 1.7D-18, -1.0D-18, -8.3D-19, r^2= 4.1D-03
23957
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23958
----- ------------ --------------- ----- ------------ ---------------
23961
Vector 2 Occ=1.000000D+00 E=-7.139525D+00
23962
MO Center= 1.5D-17, -3.4D-17, 1.3D-16, r^2= 9.1D-02
23963
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23964
----- ------------ --------------- ----- ------------ ---------------
23965
2 1.040885 1 P s 1 0.297317 1 P s
23967
Vector 3 Occ=1.000000D+00 E=-5.277039D+00
23968
MO Center= -1.2D-17, 2.1D-17, 7.8D-18, r^2= 8.2D-02
23969
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23970
----- ------------ --------------- ----- ------------ ---------------
23971
6 0.959912 1 P py 5 -0.251798 1 P px
23973
Vector 4 Occ=1.000000D+00 E=-5.277039D+00
23974
MO Center= 4.2D-17, 4.9D-17, -1.8D-17, r^2= 8.2D-02
23975
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23976
----- ------------ --------------- ----- ------------ ---------------
23977
5 0.887981 1 P px 7 -0.416696 1 P pz
23980
Vector 5 Occ=1.000000D+00 E=-5.277039D+00
23981
MO Center= 1.8D-17, -3.8D-17, -1.3D-16, r^2= 8.2D-02
23982
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23983
----- ------------ --------------- ----- ------------ ---------------
23984
7 0.900665 1 P pz 5 0.380440 1 P px
23987
Vector 6 Occ=1.000000D+00 E=-5.975408D-01
23988
MO Center= -8.7D-15, -8.8D-15, -9.0D-15, r^2= 1.3D+00
23989
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23990
----- ------------ --------------- ----- ------------ ---------------
23991
4 0.574373 1 P s 3 -0.453279 1 P s
23994
Vector 7 Occ=0.000000D+00 E=-6.436408D-02
23995
MO Center= -3.9D-15, 1.5D-14, 1.9D-15, r^2= 3.2D+00
23996
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
23997
----- ------------ --------------- ----- ------------ ---------------
23998
12 0.741618 1 P py 9 -0.321214 1 P py
23999
11 -0.174553 1 P px
24001
Vector 8 Occ=0.000000D+00 E=-6.436408D-02
24002
MO Center= 1.4D-14, 3.6D-15, -5.0D-15, r^2= 3.2D+00
24003
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24004
----- ------------ --------------- ----- ------------ ---------------
24005
11 0.706129 1 P px 8 -0.305843 1 P px
24006
13 -0.232576 1 P pz 12 0.202048 1 P py
24008
Vector 9 Occ=0.000000D+00 E=-6.436408D-02
24009
MO Center= 6.3D-15, -1.8D-15, 1.9D-14, r^2= 3.2D+00
24010
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24011
----- ------------ --------------- ----- ------------ ---------------
24012
13 0.725517 1 P pz 10 -0.314240 1 P pz
24015
Vector 10 Occ=0.000000D+00 E= 2.945801D-01
24016
MO Center= -1.5D-14, -9.2D-14, -9.7D-15, r^2= 3.1D+00
24017
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24018
----- ------------ --------------- ----- ------------ ---------------
24019
9 1.290773 1 P py 12 1.018495 1 P py
24020
6 -0.338641 1 P py 8 0.208046 1 P px
24023
Vector 11 Occ=0.000000D+00 E= 2.945801D-01
24024
MO Center= -7.4D-14, 1.6D-14, -4.9D-14, r^2= 3.1D+00
24025
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24026
----- ------------ --------------- ----- ------------ ---------------
24027
8 1.078039 1 P px 11 0.850636 1 P px
24028
10 0.709941 1 P pz 13 0.560185 1 P pz
24029
5 -0.282829 1 P px 9 -0.242731 1 P py
24030
12 -0.191529 1 P py 7 -0.186257 1 P pz
24032
Vector 12 Occ=0.000000D+00 E= 2.945801D-01
24033
MO Center= 1.5D-14, -1.1D-15, -2.5D-14, r^2= 3.1D+00
24034
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24035
----- ------------ --------------- ----- ------------ ---------------
24036
10 1.097889 1 P pz 13 0.866299 1 P pz
24037
8 -0.720868 1 P px 11 -0.568807 1 P px
24038
7 -0.288037 1 P pz 5 0.189123 1 P px
24040
Vector 13 Occ=0.000000D+00 E= 3.078485D-01
24041
MO Center= 6.3D-14, 6.6D-14, 7.3D-14, r^2= 2.9D+00
24042
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24043
----- ------------ --------------- ----- ------------ ---------------
24044
4 1.799847 1 P s 3 1.179997 1 P s
24045
14 -0.293125 1 P dxx 17 -0.293125 1 P dyy
24046
19 -0.293125 1 P dzz
24048
Vector 14 Occ=0.000000D+00 E= 8.786062D-01
24049
MO Center= 1.7D-16, -1.4D-16, 1.3D-15, r^2= 8.9D-01
24050
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24051
----- ------------ --------------- ----- ------------ ---------------
24052
16 1.439632 1 P dxz 18 -0.951642 1 P dyz
24054
Vector 15 Occ=0.000000D+00 E= 8.786062D-01
24055
MO Center= 1.0D-15, 1.4D-15, 1.3D-15, r^2= 8.9D-01
24056
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24057
----- ------------ --------------- ----- ------------ ---------------
24058
18 1.426386 1 P dyz 16 0.958009 1 P dxz
24059
15 0.154251 1 P dxy
24061
Vector 16 Occ=0.000000D+00 E= 8.786062D-01
24062
MO Center= 1.2D-15, 1.2D-15, -1.5D-16, r^2= 8.9D-01
24063
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24064
----- ------------ --------------- ----- ------------ ---------------
24065
15 1.715864 1 P dxy 18 -0.216676 1 P dyz
24067
Vector 17 Occ=0.000000D+00 E= 8.786062D-01
24068
MO Center= 9.2D-16, 2.4D-15, 2.4D-16, r^2= 8.9D-01
24069
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24070
----- ------------ --------------- ----- ------------ ---------------
24071
17 0.992586 1 P dyy 14 -0.556995 1 P dxx
24072
19 -0.435591 1 P dzz
24074
Vector 18 Occ=0.000000D+00 E= 8.786062D-01
24075
MO Center= 1.2D-15, 3.5D-17, 1.2D-15, r^2= 8.9D-01
24076
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24077
----- ------------ --------------- ----- ------------ ---------------
24078
19 -0.897593 1 P dzz 14 0.829837 1 P dxx
24080
Vector 19 Occ=0.000000D+00 E= 3.354857D+00
24081
MO Center= -4.2D-16, -4.1D-16, -3.9D-16, r^2= 6.7D-01
24082
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24083
----- ------------ --------------- ----- ------------ ---------------
24084
3 5.975748 1 P s 14 2.576839 1 P dxx
24085
17 2.576839 1 P dyy 19 2.576839 1 P dzz
24086
2 0.643249 1 P s 1 0.210580 1 P s
24089
alpha - beta orbital overlaps
24090
-----------------------------
24093
alpha 1 2 3 4 5 6 7 8 9 10
24094
beta 1 2 4 3 5 6 7 8 9 11
24095
overlap 1.000 1.000 0.992 0.859 0.857 0.997 0.786 0.707 0.833 0.761
24098
alpha 11 12 13 14 15 16 17 18 19
24099
beta 10 12 13 18 15 16 14 17 19
24100
overlap 0.827 0.852 0.995 0.987 0.941 0.940 0.911 0.982 0.998
24102
--------------------------
24103
Expectation value of S2:
24104
--------------------------
24105
<S2> = 3.7564 (Exact = 3.7500)
24108
Task times cpu: 10.9s wall: 11.0s
24111
NWChem Input Module
24112
-------------------
24120
int_init: cando_txs set to always be F
24121
Caching 1-el integrals
24123
General Information
24124
-------------------
24125
SCF calculation type: DFT
24126
Wavefunction type: spin polarized.
24128
No. of electrons : 15
24129
Alpha electrons : 9
24132
Spin multiplicity: 4
24133
Use of symmetry is: off; symmetry adaption is: off
24134
Maximum number of iterations: 30
24135
AO basis - number of functions: 19
24136
number of shells: 8
24137
Convergence on energy requested: 1.00D-06
24138
Convergence on density requested: 1.00D-05
24139
Convergence on gradient requested: 5.00D-04
24143
M08-HX Method XC Functional
24144
Hartree-Fock (Exact) Exchange 0.522
24145
M08-HX gradient correction 1.000
24146
M08-HX Correlation Potential 1.000
24150
Grid used for XC integration: medium
24151
Radial quadrature: Mura-Knowles
24152
Angular quadrature: Lebedev.
24153
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
24154
--- ---------- --------- --------- ---------
24156
Grid pruning is: on
24157
Number of quadrature shells: 88
24158
Spatial weights used: Erf1
24160
Convergence Information
24161
-----------------------
24162
Convergence aids based upon iterative change in
24163
total energy or number of iterations.
24164
Levelshifting, if invoked, occurs when the
24165
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
24166
DIIS, if invoked, will attempt to extrapolate
24167
using up to (NFOCK): 10 stored Fock matrices.
24169
Damping( 0%) Levelshifting(0.5) DIIS
24170
--------------- ------------------- ---------------
24171
dE on: start ASAP start
24172
dE off: 2 iters 30 iters 30 iters
24175
Screening Tolerance Information
24176
-------------------------------
24177
Density screening/tol_rho: 1.00D-10
24178
AO Gaussian exp screening on grid/accAOfunc: 14
24179
CD Gaussian exp screening on grid/accCDfunc: 20
24180
XC Gaussian exp screening on grid/accXCfunc: 20
24181
Schwarz screening/accCoul: 1.00D-08
24184
Superposition of Atomic Density Guess
24185
-------------------------------------
24187
Sum of atomic energies: -340.59105084
24189
Non-variational initial energy
24190
------------------------------
24192
Total energy = -340.302856
24193
1-e energy = -471.084403
24194
2-e energy = 130.781547
24198
Time after variat. SCF: 391.7
24199
Time prior to 1st pass: 391.7
24201
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
24202
Record size in doubles = 12289 No. of grid_pts per rec = 3070
24203
Max. records in memory = 20 Max. recs in file = 56134
24206
Memory utilization after 1st SCF pass:
24207
Heap Space remaining (MW): 12.86 12860840
24208
Stack Space remaining (MW): 13.11 13106944
24210
convergence iter energy DeltaE RMS-Dens Diis-err time
24211
---------------- ----- ----------------- --------- --------- --------- ------
24212
d= 0,ls=0.0,diis 1 -341.1750631725 -3.41D+02 2.16D-02 4.70D-02 393.1
24215
d= 0,ls=0.0,diis 2 -341.1941565759 -1.91D-02 3.68D-03 1.06D-03 394.5
24217
d= 0,ls=0.0,diis 3 -341.1950710362 -9.14D-04 1.13D-03 7.50D-05 395.8
24219
d= 0,ls=0.0,diis 4 -341.1951182412 -4.72D-05 1.58D-04 3.42D-06 397.2
24221
d= 0,ls=0.0,diis 5 -341.1951211850 -2.94D-06 4.67D-05 6.79D-08 398.6
24223
d= 0,ls=0.0,diis 6 -341.1951213364 -1.51D-07 1.12D-06 7.17D-11 400.0
24227
Total DFT energy = -341.195121336397
24228
One electron energy = -471.367623682168
24229
Coulomb energy = 153.277302640197
24230
Exchange-Corr. energy = -23.104800294427
24231
Nuclear repulsion energy = 0.000000000000
24233
Numeric. integr. density = 14.999999989884
24235
Total iterative time = 8.3s
24239
DFT Final Alpha Molecular Orbital Analysis
24240
------------------------------------------
24242
Vector 1 Occ=1.000000D+00 E=-7.807436D+01
24243
MO Center= -1.7D-18, -1.9D-18, 1.7D-18, r^2= 4.1D-03
24244
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24245
----- ------------ --------------- ----- ------------ ---------------
24248
Vector 2 Occ=1.000000D+00 E=-6.855050D+00
24249
MO Center= 9.2D-17, 3.3D-17, -1.1D-16, r^2= 9.1D-02
24250
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24251
----- ------------ --------------- ----- ------------ ---------------
24252
2 1.042179 1 P s 1 0.298508 1 P s
24254
Vector 3 Occ=1.000000D+00 E=-5.003980D+00
24255
MO Center= -8.0D-17, -3.1D-18, 3.2D-17, r^2= 8.3D-02
24256
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24257
----- ------------ --------------- ----- ------------ ---------------
24258
5 0.778896 1 P px 7 -0.559961 1 P pz
24261
Vector 4 Occ=1.000000D+00 E=-5.003980D+00
24262
MO Center= 3.9D-17, 3.4D-17, 4.7D-17, r^2= 8.3D-02
24263
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24264
----- ------------ --------------- ----- ------------ ---------------
24265
7 0.814987 1 P pz 5 0.469483 1 P px
24268
Vector 5 Occ=1.000000D+00 E=-5.003980D+00
24269
MO Center= -4.4D-17, -3.0D-17, 4.6D-17, r^2= 8.3D-02
24270
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24271
----- ------------ --------------- ----- ------------ ---------------
24272
6 0.900006 1 P py 5 0.409572 1 P px
24274
Vector 6 Occ=1.000000D+00 E=-6.714746D-01
24275
MO Center= 7.6D-17, 4.3D-16, 5.6D-16, r^2= 1.2D+00
24276
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24277
----- ------------ --------------- ----- ------------ ---------------
24278
3 0.560217 1 P s 4 -0.451872 1 P s
24281
Vector 7 Occ=1.000000D+00 E=-3.138846D-01
24282
MO Center= 2.1D-16, 2.3D-16, 1.6D-16, r^2= 1.8D+00
24283
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24284
----- ------------ --------------- ----- ------------ ---------------
24285
8 0.743320 1 P px 11 -0.323222 1 P px
24286
5 -0.256578 1 P px 9 -0.221218 1 P py
24288
Vector 8 Occ=1.000000D+00 E=-3.138846D-01
24289
MO Center= 1.6D-16, 1.1D-16, -2.1D-16, r^2= 1.8D+00
24290
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24291
----- ------------ --------------- ----- ------------ ---------------
24292
10 0.687287 1 P pz 9 -0.383558 1 P py
24293
13 -0.298857 1 P pz 7 -0.237236 1 P pz
24296
Vector 9 Occ=1.000000D+00 E=-3.138846D-01
24297
MO Center= 1.3D-16, -2.6D-16, 1.0D-16, r^2= 1.8D+00
24298
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24299
----- ------------ --------------- ----- ------------ ---------------
24300
9 0.650794 1 P py 10 0.359304 1 P pz
24301
12 -0.282989 1 P py 8 0.258756 1 P px
24302
6 -0.224640 1 P py 13 -0.156238 1 P pz
24304
Vector 10 Occ=0.000000D+00 E= 2.528943D-01
24305
MO Center= -3.3D-15, 3.3D-16, -3.1D-17, r^2= 4.5D+00
24306
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24307
----- ------------ --------------- ----- ------------ ---------------
24308
11 1.240481 1 P px 8 1.098940 1 P px
24311
Vector 11 Occ=0.000000D+00 E= 2.528943D-01
24312
MO Center= 1.2D-16, 1.2D-15, -2.0D-15, r^2= 4.5D+00
24313
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24314
----- ------------ --------------- ----- ------------ ---------------
24315
13 1.034891 1 P pz 10 0.916808 1 P pz
24316
12 -0.684811 1 P py 9 -0.606673 1 P py
24319
Vector 12 Occ=0.000000D+00 E= 2.528943D-01
24320
MO Center= -4.6D-17, 1.4D-16, 5.3D-17, r^2= 4.5D+00
24321
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24322
----- ------------ --------------- ----- ------------ ---------------
24323
12 1.036454 1 P py 9 0.918193 1 P py
24324
13 0.689234 1 P pz 10 0.610591 1 P pz
24327
Vector 13 Occ=0.000000D+00 E= 3.005999D-01
24328
MO Center= 3.1D-15, -1.6D-15, 2.1D-15, r^2= 3.0D+00
24329
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24330
----- ------------ --------------- ----- ------------ ---------------
24331
4 1.836872 1 P s 3 1.441777 1 P s
24332
14 -0.162239 1 P dxx 17 -0.162239 1 P dyy
24333
19 -0.162239 1 P dzz
24335
Vector 14 Occ=0.000000D+00 E= 6.610156D-01
24336
MO Center= -2.0D-16, -6.1D-17, -1.0D-16, r^2= 8.9D-01
24337
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24338
----- ------------ --------------- ----- ------------ ---------------
24339
16 1.638288 1 P dxz 18 0.428667 1 P dyz
24340
15 0.362667 1 P dxy
24342
Vector 15 Occ=0.000000D+00 E= 6.610156D-01
24343
MO Center= -2.2D-18, 2.2D-16, -6.6D-17, r^2= 8.9D-01
24344
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24345
----- ------------ --------------- ----- ------------ ---------------
24346
18 1.640494 1 P dyz 15 -0.424276 1 P dxy
24347
16 -0.337316 1 P dxz
24349
Vector 16 Occ=0.000000D+00 E= 6.610156D-01
24350
MO Center= 7.6D-17, 9.9D-17, -1.2D-17, r^2= 8.9D-01
24351
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24352
----- ------------ --------------- ----- ------------ ---------------
24353
15 1.636943 1 P dxy 16 -0.449014 1 P dxz
24354
18 0.335074 1 P dyz
24356
Vector 17 Occ=0.000000D+00 E= 6.610156D-01
24357
MO Center= 3.3D-17, -1.4D-16, -4.8D-17, r^2= 8.9D-01
24358
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24359
----- ------------ --------------- ----- ------------ ---------------
24360
17 0.993750 1 P dyy 19 -0.564393 1 P dzz
24361
14 -0.429356 1 P dxx
24363
Vector 18 Occ=0.000000D+00 E= 6.610156D-01
24364
MO Center= -1.0D-16, -1.3D-18, -1.5D-16, r^2= 8.9D-01
24365
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24366
----- ------------ --------------- ----- ------------ ---------------
24367
14 0.901755 1 P dxx 19 -0.824180 1 P dzz
24369
Vector 19 Occ=0.000000D+00 E= 3.295438D+00
24370
MO Center= -2.8D-17, 1.4D-17, -4.6D-17, r^2= 7.3D-01
24371
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24372
----- ------------ --------------- ----- ------------ ---------------
24373
3 5.908812 1 P s 14 2.588248 1 P dxx
24374
17 2.588248 1 P dyy 19 2.588248 1 P dzz
24375
2 0.636910 1 P s 1 0.206142 1 P s
24378
DFT Final Beta Molecular Orbital Analysis
24379
-----------------------------------------
24381
Vector 1 Occ=1.000000D+00 E=-7.805461D+01
24382
MO Center= 1.5D-18, -2.1D-18, -1.6D-18, r^2= 4.1D-03
24383
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24384
----- ------------ --------------- ----- ------------ ---------------
24387
Vector 2 Occ=1.000000D+00 E=-6.835257D+00
24388
MO Center= -6.0D-17, -7.0D-17, 1.1D-16, r^2= 9.0D-02
24389
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24390
----- ------------ --------------- ----- ------------ ---------------
24391
2 1.042714 1 P s 1 0.298553 1 P s
24393
Vector 3 Occ=1.000000D+00 E=-4.974516D+00
24394
MO Center= 5.3D-17, 4.2D-17, -6.2D-17, r^2= 8.3D-02
24395
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24396
----- ------------ --------------- ----- ------------ ---------------
24397
7 0.739645 1 P pz 6 -0.668083 1 P py
24399
Vector 4 Occ=1.000000D+00 E=-4.974516D+00
24400
MO Center= 4.6D-17, -2.1D-17, -3.7D-17, r^2= 8.3D-02
24401
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24402
----- ------------ --------------- ----- ------------ ---------------
24403
5 0.922271 1 P px 6 -0.291759 1 P py
24406
Vector 5 Occ=1.000000D+00 E=-4.974516D+00
24407
MO Center= 3.8D-18, 2.2D-18, -2.5D-17, r^2= 8.3D-02
24408
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24409
----- ------------ --------------- ----- ------------ ---------------
24410
6 0.679912 1 P py 7 0.623404 1 P pz
24413
Vector 6 Occ=1.000000D+00 E=-5.408367D-01
24414
MO Center= -1.4D-15, -1.2D-15, -1.2D-15, r^2= 1.2D+00
24415
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24416
----- ------------ --------------- ----- ------------ ---------------
24417
3 0.593087 1 P s 4 -0.494042 1 P s
24420
Vector 7 Occ=0.000000D+00 E=-8.497442D-02
24421
MO Center= 5.5D-16, 1.4D-15, -2.7D-16, r^2= 2.6D+00
24422
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24423
----- ------------ --------------- ----- ------------ ---------------
24424
12 0.537240 1 P py 9 -0.483460 1 P py
24425
11 0.240389 1 P px 8 -0.216325 1 P px
24428
Vector 8 Occ=0.000000D+00 E=-8.497442D-02
24429
MO Center= 6.7D-16, -5.2D-16, -6.5D-17, r^2= 2.6D+00
24430
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24431
----- ------------ --------------- ----- ------------ ---------------
24432
11 0.546322 1 P px 8 -0.491632 1 P px
24433
12 -0.236500 1 P py 9 0.212826 1 P py
24436
Vector 9 Occ=0.000000D+00 E=-8.497442D-02
24437
MO Center= -1.4D-16, 1.3D-16, 1.5D-15, r^2= 2.6D+00
24438
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24439
----- ------------ --------------- ----- ------------ ---------------
24440
13 0.586991 1 P pz 10 -0.528231 1 P pz
24443
Vector 10 Occ=0.000000D+00 E= 2.767398D-01
24444
MO Center= -3.8D-15, -1.7D-16, 2.4D-17, r^2= 3.8D+00
24445
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24446
----- ------------ --------------- ----- ------------ ---------------
24447
8 1.242906 1 P px 11 1.144011 1 P px
24450
Vector 11 Occ=0.000000D+00 E= 2.767398D-01
24451
MO Center= 1.6D-19, -4.4D-15, 7.2D-16, r^2= 3.8D+00
24452
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24453
----- ------------ --------------- ----- ------------ ---------------
24454
9 1.232075 1 P py 12 1.134042 1 P py
24455
6 -0.315421 1 P py 10 -0.171292 1 P pz
24456
13 -0.157663 1 P pz
24458
Vector 12 Occ=0.000000D+00 E= 2.767398D-01
24459
MO Center= -2.7D-16, -1.1D-15, -5.4D-15, r^2= 3.8D+00
24460
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24461
----- ------------ --------------- ----- ------------ ---------------
24462
10 1.231402 1 P pz 13 1.133422 1 P pz
24463
7 -0.315248 1 P pz 9 0.170263 1 P py
24466
Vector 13 Occ=0.000000D+00 E= 3.586314D-01
24467
MO Center= 3.4D-15, 4.9D-15, 4.3D-15, r^2= 3.0D+00
24468
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24469
----- ------------ --------------- ----- ------------ ---------------
24470
4 1.825978 1 P s 3 1.468647 1 P s
24471
14 -0.156781 1 P dxx 17 -0.156781 1 P dyy
24472
19 -0.156781 1 P dzz
24474
Vector 14 Occ=0.000000D+00 E= 8.257837D-01
24475
MO Center= -2.0D-16, -7.7D-17, 2.2D-16, r^2= 8.9D-01
24476
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24477
----- ------------ --------------- ----- ------------ ---------------
24478
16 1.609839 1 P dxz 15 -0.632866 1 P dxy
24480
Vector 15 Occ=0.000000D+00 E= 8.257837D-01
24481
MO Center= 2.9D-16, 2.8D-16, 2.8D-16, r^2= 8.9D-01
24482
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24483
----- ------------ --------------- ----- ------------ ---------------
24484
15 1.435237 1 P dxy 18 0.748817 1 P dyz
24485
16 0.603638 1 P dxz
24487
Vector 16 Occ=0.000000D+00 E= 8.257837D-01
24488
MO Center= 1.2D-16, 6.0D-16, -4.0D-16, r^2= 8.9D-01
24489
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24490
----- ------------ --------------- ----- ------------ ---------------
24491
18 1.548818 1 P dyz 15 -0.727095 1 P dxy
24492
16 -0.207612 1 P dxz
24494
Vector 17 Occ=0.000000D+00 E= 8.257837D-01
24495
MO Center= 1.0D-17, 5.6D-16, 1.1D-16, r^2= 8.9D-01
24496
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24497
----- ------------ --------------- ----- ------------ ---------------
24498
19 -0.881677 1 P dzz 17 0.839293 1 P dyy
24499
18 -0.176520 1 P dyz
24501
Vector 18 Occ=0.000000D+00 E= 8.257837D-01
24502
MO Center= 8.3D-16, 9.4D-17, 2.5D-16, r^2= 8.9D-01
24503
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24504
----- ------------ --------------- ----- ------------ ---------------
24505
14 0.997105 1 P dxx 17 -0.533856 1 P dyy
24506
19 -0.463249 1 P dzz
24508
Vector 19 Occ=0.000000D+00 E= 3.427493D+00
24509
MO Center= -9.6D-18, -3.2D-17, -3.6D-17, r^2= 7.4D-01
24510
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24511
----- ------------ --------------- ----- ------------ ---------------
24512
3 5.898965 1 P s 14 2.588849 1 P dxx
24513
17 2.588849 1 P dyy 19 2.588849 1 P dzz
24514
2 0.632400 1 P s 1 0.204816 1 P s
24517
alpha - beta orbital overlaps
24518
-----------------------------
24521
alpha 1 2 3 4 5 6 7 8 9 10
24522
beta 1 2 4 3 5 6 8 9 7 10
24523
overlap 1.000 1.000 0.938 0.821 0.853 1.000 0.942 0.753 0.783 0.973
24526
alpha 11 12 13 14 15 16 17 18 19
24527
beta 12 11 13 14 16 15 17 18 19
24528
overlap 0.727 0.732 1.000 0.791 0.980 0.773 0.883 0.880 1.000
24530
--------------------------
24531
Expectation value of S2:
24532
--------------------------
24533
<S2> = 3.7507 (Exact = 3.7500)
24536
Task times cpu: 8.4s wall: 8.4s
24539
NWChem Input Module
24540
-------------------
24548
int_init: cando_txs set to always be F
24549
Caching 1-el integrals
24551
General Information
24552
-------------------
24553
SCF calculation type: DFT
24554
Wavefunction type: spin polarized.
24556
No. of electrons : 15
24557
Alpha electrons : 9
24560
Spin multiplicity: 4
24561
Use of symmetry is: off; symmetry adaption is: off
24562
Maximum number of iterations: 30
24563
AO basis - number of functions: 19
24564
number of shells: 8
24565
Convergence on energy requested: 1.00D-06
24566
Convergence on density requested: 1.00D-05
24567
Convergence on gradient requested: 5.00D-04
24571
M08-SO Method XC Functional
24572
Hartree-Fock (Exact) Exchange 0.568
24573
M08-SO gradient correction 1.000
24574
M08-SO Correlation Potential 1.000
24578
Grid used for XC integration: medium
24579
Radial quadrature: Mura-Knowles
24580
Angular quadrature: Lebedev.
24581
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
24582
--- ---------- --------- --------- ---------
24584
Grid pruning is: on
24585
Number of quadrature shells: 88
24586
Spatial weights used: Erf1
24588
Convergence Information
24589
-----------------------
24590
Convergence aids based upon iterative change in
24591
total energy or number of iterations.
24592
Levelshifting, if invoked, occurs when the
24593
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
24594
DIIS, if invoked, will attempt to extrapolate
24595
using up to (NFOCK): 10 stored Fock matrices.
24597
Damping( 0%) Levelshifting(0.5) DIIS
24598
--------------- ------------------- ---------------
24599
dE on: start ASAP start
24600
dE off: 2 iters 30 iters 30 iters
24603
Screening Tolerance Information
24604
-------------------------------
24605
Density screening/tol_rho: 1.00D-10
24606
AO Gaussian exp screening on grid/accAOfunc: 14
24607
CD Gaussian exp screening on grid/accCDfunc: 20
24608
XC Gaussian exp screening on grid/accXCfunc: 20
24609
Schwarz screening/accCoul: 1.00D-08
24612
Superposition of Atomic Density Guess
24613
-------------------------------------
24615
Sum of atomic energies: -340.59105084
24617
Non-variational initial energy
24618
------------------------------
24620
Total energy = -340.302856
24621
1-e energy = -471.084403
24622
2-e energy = 130.781547
24626
Time after variat. SCF: 400.1
24627
Time prior to 1st pass: 400.1
24629
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
24630
Record size in doubles = 12289 No. of grid_pts per rec = 3070
24631
Max. records in memory = 20 Max. recs in file = 56134
24634
Memory utilization after 1st SCF pass:
24635
Heap Space remaining (MW): 12.86 12860840
24636
Stack Space remaining (MW): 13.11 13106944
24638
convergence iter energy DeltaE RMS-Dens Diis-err time
24639
---------------- ----- ----------------- --------- --------- --------- ------
24640
d= 0,ls=0.0,diis 1 -341.1733645313 -3.41D+02 2.18D-02 5.55D-02 401.5
24643
d= 0,ls=0.0,diis 2 -341.1929135617 -1.95D-02 4.06D-03 1.32D-03 402.8
24645
d= 0,ls=0.0,diis 3 -341.1938716543 -9.58D-04 1.20D-03 9.35D-05 404.2
24647
d= 0,ls=0.0,diis 4 -341.1939204948 -4.88D-05 2.20D-04 6.62D-06 405.6
24649
d= 0,ls=0.0,diis 5 -341.1939243342 -3.84D-06 3.13D-05 3.78D-08 407.0
24651
d= 0,ls=0.0,diis 6 -341.1939243877 -5.35D-08 2.32D-07 4.07D-12 408.3
24655
Total DFT energy = -341.193924387676
24656
One electron energy = -471.356951032773
24657
Coulomb energy = 153.260060864858
24658
Exchange-Corr. energy = -23.097034219762
24659
Nuclear repulsion energy = 0.000000000000
24661
Numeric. integr. density = 14.999999989378
24663
Total iterative time = 8.3s
24667
DFT Final Alpha Molecular Orbital Analysis
24668
------------------------------------------
24670
Vector 1 Occ=1.000000D+00 E=-7.801895D+01
24671
MO Center= 2.7D-18, 9.3D-19, 1.5D-19, r^2= 4.1D-03
24672
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24673
----- ------------ --------------- ----- ------------ ---------------
24676
Vector 2 Occ=1.000000D+00 E=-6.837144D+00
24677
MO Center= 1.1D-16, 1.1D-16, 6.7D-17, r^2= 9.1D-02
24678
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24679
----- ------------ --------------- ----- ------------ ---------------
24680
2 1.040067 1 P s 1 0.297814 1 P s
24682
Vector 3 Occ=1.000000D+00 E=-5.007115D+00
24683
MO Center= 1.0D-17, 5.4D-17, -3.1D-17, r^2= 8.3D-02
24684
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24685
----- ------------ --------------- ----- ------------ ---------------
24686
7 0.951712 1 P pz 6 -0.217816 1 P py
24689
Vector 4 Occ=1.000000D+00 E=-5.007115D+00
24690
MO Center= -4.7D-17, -1.1D-16, 4.7D-17, r^2= 8.3D-02
24691
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24692
----- ------------ --------------- ----- ------------ ---------------
24693
6 0.951551 1 P py 5 0.248084 1 P px
24696
Vector 5 Occ=1.000000D+00 E=-5.007115D+00
24697
MO Center= -5.3D-17, -2.1D-17, -1.9D-17, r^2= 8.3D-02
24698
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24699
----- ------------ --------------- ----- ------------ ---------------
24700
5 0.944274 1 P px 7 -0.247468 1 P pz
24703
Vector 6 Occ=1.000000D+00 E=-6.729085D-01
24704
MO Center= 2.4D-15, 2.3D-15, 2.5D-15, r^2= 1.2D+00
24705
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24706
----- ------------ --------------- ----- ------------ ---------------
24707
3 0.572170 1 P s 4 -0.444889 1 P s
24710
Vector 7 Occ=1.000000D+00 E=-3.143106D-01
24711
MO Center= -3.5D-15, -2.0D-15, -2.2D-15, r^2= 1.8D+00
24712
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24713
----- ------------ --------------- ----- ------------ ---------------
24714
8 0.577297 1 P px 10 0.399966 1 P pz
24715
9 0.339804 1 P py 11 -0.259035 1 P px
24716
5 -0.200203 1 P px 13 -0.179466 1 P pz
24717
12 -0.152471 1 P py
24719
Vector 8 Occ=1.000000D+00 E=-3.143106D-01
24720
MO Center= 5.0D-16, -5.9D-16, 1.4D-16, r^2= 1.8D+00
24721
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24722
----- ------------ --------------- ----- ------------ ---------------
24723
9 0.670223 1 P py 8 -0.399331 1 P px
24724
12 -0.300731 1 P py 6 -0.232429 1 P py
24727
Vector 9 Occ=1.000000D+00 E=-3.143106D-01
24728
MO Center= 2.5D-16, 1.1D-16, -3.7D-16, r^2= 1.8D+00
24729
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24730
----- ------------ --------------- ----- ------------ ---------------
24731
10 0.669844 1 P pz 8 -0.340551 1 P px
24732
13 -0.300561 1 P pz 7 -0.232298 1 P pz
24733
9 -0.209873 1 P py 11 0.152806 1 P px
24735
Vector 10 Occ=0.000000D+00 E= 2.474801D-01
24736
MO Center= 2.8D-14, 3.4D-15, 1.3D-15, r^2= 4.5D+00
24737
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24738
----- ------------ --------------- ----- ------------ ---------------
24739
11 1.233306 1 P px 8 1.099363 1 P px
24742
Vector 11 Occ=0.000000D+00 E= 2.474801D-01
24743
MO Center= -1.8D-15, 8.5D-15, 2.6D-14, r^2= 4.5D+00
24744
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24745
----- ------------ --------------- ----- ------------ ---------------
24746
13 1.178471 1 P pz 10 1.050483 1 P pz
24747
12 0.384487 1 P py 9 0.342730 1 P py
24750
Vector 12 Occ=0.000000D+00 E= 2.474801D-01
24751
MO Center= -1.4D-15, 1.5D-14, -4.7D-15, r^2= 4.5D+00
24752
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24753
----- ------------ --------------- ----- ------------ ---------------
24754
12 1.172825 1 P py 9 1.045451 1 P py
24755
13 -0.392368 1 P pz 10 -0.349755 1 P pz
24758
Vector 13 Occ=0.000000D+00 E= 2.917720D-01
24759
MO Center= -2.3D-14, -2.6D-14, -2.1D-14, r^2= 3.0D+00
24760
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24761
----- ------------ --------------- ----- ------------ ---------------
24762
4 1.838536 1 P s 3 1.416133 1 P s
24763
14 -0.172383 1 P dxx 17 -0.172383 1 P dyy
24764
19 -0.172383 1 P dzz
24766
Vector 14 Occ=0.000000D+00 E= 6.620350D-01
24767
MO Center= 9.7D-18, -7.3D-17, -5.3D-17, r^2= 8.9D-01
24768
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24769
----- ------------ --------------- ----- ------------ ---------------
24770
18 1.673229 1 P dyz 16 0.373695 1 P dxz
24771
15 0.232859 1 P dxy
24773
Vector 15 Occ=0.000000D+00 E= 6.620350D-01
24774
MO Center= -2.1D-16, -4.2D-17, 3.0D-17, r^2= 8.9D-01
24775
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24776
----- ------------ --------------- ----- ------------ ---------------
24777
16 1.517257 1 P dxz 15 0.696922 1 P dxy
24778
18 -0.441131 1 P dyz
24780
Vector 16 Occ=0.000000D+00 E= 6.620350D-01
24781
MO Center= 1.9D-16, -4.2D-17, 1.5D-17, r^2= 8.9D-01
24782
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24783
----- ------------ --------------- ----- ------------ ---------------
24784
15 1.559625 1 P dxy 16 -0.719922 1 P dxz
24786
Vector 17 Occ=0.000000D+00 E= 6.620350D-01
24787
MO Center= -5.0D-17, -3.0D-17, -3.4D-17, r^2= 8.9D-01
24788
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24789
----- ------------ --------------- ----- ------------ ---------------
24790
19 0.905230 1 P dzz 17 -0.804616 1 P dyy
24791
16 0.196141 1 P dxz
24793
Vector 18 Occ=0.000000D+00 E= 6.620350D-01
24794
MO Center= -2.7D-16, -6.9D-17, 6.2D-17, r^2= 8.9D-01
24795
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24796
----- ------------ --------------- ----- ------------ ---------------
24797
14 0.990176 1 P dxx 17 -0.587798 1 P dyy
24798
19 -0.402378 1 P dzz
24800
Vector 19 Occ=0.000000D+00 E= 3.191342D+00
24801
MO Center= -1.6D-17, -6.5D-18, -5.3D-17, r^2= 7.3D-01
24802
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24803
----- ------------ --------------- ----- ------------ ---------------
24804
3 5.913925 1 P s 14 2.587650 1 P dxx
24805
17 2.587650 1 P dyy 19 2.587650 1 P dzz
24806
2 0.639187 1 P s 1 0.207103 1 P s
24809
DFT Final Beta Molecular Orbital Analysis
24810
-----------------------------------------
24812
Vector 1 Occ=1.000000D+00 E=-7.800465D+01
24813
MO Center= 3.1D-18, -1.2D-18, -3.3D-19, r^2= 4.1D-03
24814
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24815
----- ------------ --------------- ----- ------------ ---------------
24818
Vector 2 Occ=1.000000D+00 E=-6.818363D+00
24819
MO Center= 7.7D-17, 4.6D-17, 1.8D-16, r^2= 9.1D-02
24820
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24821
----- ------------ --------------- ----- ------------ ---------------
24822
2 1.040857 1 P s 1 0.297974 1 P s
24824
Vector 3 Occ=1.000000D+00 E=-4.979710D+00
24825
MO Center= 1.1D-17, 6.0D-17, -1.7D-16, r^2= 8.3D-02
24826
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24827
----- ------------ --------------- ----- ------------ ---------------
24828
7 0.973458 1 P pz 6 -0.194079 1 P py
24830
Vector 4 Occ=1.000000D+00 E=-4.979710D+00
24831
MO Center= -5.7D-17, -8.0D-17, 9.8D-18, r^2= 8.3D-02
24832
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24833
----- ------------ --------------- ----- ------------ ---------------
24834
5 0.758685 1 P px 6 0.642650 1 P py
24836
Vector 5 Occ=1.000000D+00 E=-4.979710D+00
24837
MO Center= 1.3D-17, -3.1D-18, 4.2D-17, r^2= 8.3D-02
24838
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24839
----- ------------ --------------- ----- ------------ ---------------
24840
6 0.736067 1 P py 5 -0.640066 1 P px
24843
Vector 6 Occ=1.000000D+00 E=-5.546698D-01
24844
MO Center= 3.5D-15, 3.6D-15, 3.3D-15, r^2= 1.2D+00
24845
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24846
----- ------------ --------------- ----- ------------ ---------------
24847
3 0.662140 1 P s 4 -0.458894 1 P s
24850
Vector 7 Occ=0.000000D+00 E=-7.834334D-02
24851
MO Center= 1.1D-15, 1.2D-15, -1.7D-16, r^2= 2.4D+00
24852
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24853
----- ------------ --------------- ----- ------------ ---------------
24854
10 0.524507 1 P pz 13 -0.509244 1 P pz
24855
7 -0.201641 1 P pz 8 -0.181016 1 P px
24856
11 0.175749 1 P px 9 -0.157100 1 P py
24859
Vector 8 Occ=0.000000D+00 E=-7.834334D-02
24860
MO Center= -3.6D-16, -3.4D-15, -9.7D-16, r^2= 2.4D+00
24861
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24862
----- ------------ --------------- ----- ------------ ---------------
24863
9 0.523254 1 P py 12 -0.508028 1 P py
24864
10 0.202637 1 P pz 6 -0.201159 1 P py
24865
13 -0.196740 1 P pz
24867
Vector 9 Occ=0.000000D+00 E=-7.834334D-02
24868
MO Center= -1.5D-15, 1.5D-15, 2.0D-16, r^2= 2.4D+00
24869
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24870
----- ------------ --------------- ----- ------------ ---------------
24871
8 0.531121 1 P px 11 -0.515666 1 P px
24872
5 -0.204184 1 P px 9 -0.184606 1 P py
24875
Vector 10 Occ=0.000000D+00 E= 2.796251D-01
24876
MO Center= -1.2D-15, 1.7D-15, 1.6D-14, r^2= 3.9D+00
24877
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24878
----- ------------ --------------- ----- ------------ ---------------
24879
10 1.214778 1 P pz 13 1.152751 1 P pz
24882
Vector 11 Occ=0.000000D+00 E= 2.796251D-01
24883
MO Center= 1.9D-14, 1.4D-15, 2.5D-15, r^2= 3.9D+00
24884
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24885
----- ------------ --------------- ----- ------------ ---------------
24886
8 1.217073 1 P px 11 1.154929 1 P px
24889
Vector 12 Occ=0.000000D+00 E= 2.796251D-01
24890
MO Center= -2.0D-16, 1.7D-14, -5.7D-16, r^2= 3.9D+00
24891
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24892
----- ------------ --------------- ----- ------------ ---------------
24893
9 1.222467 1 P py 12 1.160047 1 P py
24896
Vector 13 Occ=0.000000D+00 E= 3.478536D-01
24897
MO Center= -1.6D-14, -1.8D-14, -1.6D-14, r^2= 3.0D+00
24898
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24899
----- ------------ --------------- ----- ------------ ---------------
24900
4 1.835136 1 P s 3 1.502816 1 P s
24902
Vector 14 Occ=0.000000D+00 E= 8.017490D-01
24903
MO Center= -1.1D-15, -2.1D-16, 1.1D-17, r^2= 8.9D-01
24904
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24905
----- ------------ --------------- ----- ------------ ---------------
24906
16 1.445725 1 P dxz 15 -0.905216 1 P dxy
24907
18 0.294376 1 P dyz
24909
Vector 15 Occ=0.000000D+00 E= 8.017490D-01
24910
MO Center= -8.1D-16, -1.3D-15, -1.5D-15, r^2= 8.9D-01
24911
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24912
----- ------------ --------------- ----- ------------ ---------------
24913
18 1.547074 1 P dyz 15 0.757276 1 P dxy
24914
16 0.161574 1 P dxz
24916
Vector 16 Occ=0.000000D+00 E= 8.017490D-01
24917
MO Center= -2.1D-16, -1.2D-15, -9.5D-16, r^2= 8.9D-01
24918
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24919
----- ------------ --------------- ----- ------------ ---------------
24920
15 1.266428 1 P dxy 16 0.938846 1 P dxz
24921
18 -0.717334 1 P dyz
24923
Vector 17 Occ=0.000000D+00 E= 8.017490D-01
24924
MO Center= 1.5D-17, -1.2D-15, -6.2D-16, r^2= 8.9D-01
24925
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24926
----- ------------ --------------- ----- ------------ ---------------
24927
17 0.935702 1 P dyy 19 -0.771690 1 P dzz
24928
14 -0.164012 1 P dxx
24930
Vector 18 Occ=0.000000D+00 E= 8.017490D-01
24931
MO Center= -1.3D-15, -1.7D-16, -8.5D-16, r^2= 8.9D-01
24932
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24933
----- ------------ --------------- ----- ------------ ---------------
24934
14 0.985512 1 P dxx 19 -0.633697 1 P dzz
24935
17 -0.351815 1 P dyy
24937
Vector 19 Occ=0.000000D+00 E= 3.391504D+00
24938
MO Center= 9.9D-18, 8.9D-18, 5.2D-17, r^2= 7.5D-01
24939
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
24940
----- ------------ --------------- ----- ------------ ---------------
24941
3 5.883049 1 P s 14 2.590004 1 P dxx
24942
17 2.590004 1 P dyy 19 2.590004 1 P dzz
24943
2 0.631279 1 P s 1 0.204156 1 P s
24946
alpha - beta orbital overlaps
24947
-----------------------------
24950
alpha 1 2 3 4 5 6 7 8 9 10
24951
beta 1 2 3 4 5 6 8 9 7 11
24952
overlap 1.000 1.000 0.992 0.815 0.810 1.000 0.735 0.733 0.976 0.979
24955
alpha 11 12 13 14 15 16 17 18 19
24956
beta 10 12 13 15 16 14 17 18 19
24957
overlap 0.954 0.952 1.000 0.941 0.875 0.827 0.957 0.962 1.000
24959
--------------------------
24960
Expectation value of S2:
24961
--------------------------
24962
<S2> = 3.7504 (Exact = 3.7500)
24965
Task times cpu: 8.4s wall: 8.4s
24968
NWChem Input Module
24969
-------------------
24977
int_init: cando_txs set to always be F
24978
Caching 1-el integrals
24980
General Information
24981
-------------------
24982
SCF calculation type: DFT
24983
Wavefunction type: spin polarized.
24985
No. of electrons : 15
24986
Alpha electrons : 9
24989
Spin multiplicity: 4
24990
Use of symmetry is: off; symmetry adaption is: off
24991
Maximum number of iterations: 30
24992
This is a Direct SCF calculation.
24993
AO basis - number of functions: 19
24994
number of shells: 8
24995
Convergence on energy requested: 1.00D-06
24996
Convergence on density requested: 1.00D-05
24997
Convergence on gradient requested: 5.00D-04
25001
M11 Method XC Functional
25002
Hartree-Fock (Exact) Exchange 1.000
25003
M11 gradient correction 1.000
25004
M11 Correlation Potential 1.000
25006
Range-Separation Parameters
25007
---------------------------
25015
Grid used for XC integration: medium
25016
Radial quadrature: Mura-Knowles
25017
Angular quadrature: Lebedev.
25018
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
25019
--- ---------- --------- --------- ---------
25021
Grid pruning is: on
25022
Number of quadrature shells: 88
25023
Spatial weights used: Erf1
25025
Convergence Information
25026
-----------------------
25027
Convergence aids based upon iterative change in
25028
total energy or number of iterations.
25029
Levelshifting, if invoked, occurs when the
25030
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
25031
DIIS, if invoked, will attempt to extrapolate
25032
using up to (NFOCK): 10 stored Fock matrices.
25034
Damping( 0%) Levelshifting(0.5) DIIS
25035
--------------- ------------------- ---------------
25036
dE on: start ASAP start
25037
dE off: 2 iters 30 iters 30 iters
25040
Screening Tolerance Information
25041
-------------------------------
25042
Density screening/tol_rho: 1.00D-10
25043
AO Gaussian exp screening on grid/accAOfunc: 14
25044
CD Gaussian exp screening on grid/accCDfunc: 20
25045
XC Gaussian exp screening on grid/accXCfunc: 20
25046
Schwarz screening/accCoul: 1.00D-08
25049
Superposition of Atomic Density Guess
25050
-------------------------------------
25052
Sum of atomic energies: -340.59105084
25054
Non-variational initial energy
25055
------------------------------
25057
Total energy = -340.302856
25058
1-e energy = -471.084403
25059
2-e energy = 130.781547
25063
Time after variat. SCF: 408.4
25064
Time prior to 1st pass: 408.4
25066
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
25067
Record size in doubles = 12289 No. of grid_pts per rec = 3070
25068
Max. records in memory = 20 Max. recs in file = 56134
25071
Memory utilization after 1st SCF pass:
25072
Heap Space remaining (MW): 12.86 12860840
25073
Stack Space remaining (MW): 13.11 13106944
25075
convergence iter energy DeltaE RMS-Dens Diis-err time
25076
---------------- ----- ----------------- --------- --------- --------- ------
25077
d= 0,ls=0.0,diis 1 -341.1815941883 -3.41D+02 1.87D-02 5.38D-02 410.0
25080
d= 0,ls=0.0,diis 2 -341.2039853691 -2.24D-02 3.16D-03 7.61D-04 411.4
25082
d= 0,ls=0.0,diis 3 -341.2045328398 -5.47D-04 6.67D-04 3.82D-05 412.9
25084
d= 0,ls=0.0,diis 4 -341.2045664648 -3.36D-05 1.84D-04 2.08D-06 414.4
25086
d= 0,ls=0.0,diis 5 -341.2045695891 -3.12D-06 6.30D-05 1.34D-07 415.9
25088
d= 0,ls=0.0,diis 6 -341.2045698235 -2.34D-07 3.57D-06 6.91D-10 417.3
25092
Total DFT energy = -341.204569823476
25093
One electron energy = -471.365224026143
25094
Coulomb energy = 153.266323673889
25095
Exchange-Corr. energy = -23.105669471222
25096
Nuclear repulsion energy = 0.000000000000
25098
Numeric. integr. density = 14.999999989885
25100
Total iterative time = 8.9s
25104
DFT Final Alpha Molecular Orbital Analysis
25105
------------------------------------------
25107
Vector 1 Occ=1.000000D+00 E=-7.765297D+01
25108
MO Center= -2.2D-18, 9.8D-19, -1.5D-19, r^2= 4.1D-03
25109
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25110
----- ------------ --------------- ----- ------------ ---------------
25113
Vector 2 Occ=1.000000D+00 E=-6.739576D+00
25114
MO Center= 1.4D-16, 2.7D-17, 7.1D-17, r^2= 9.1D-02
25115
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25116
----- ------------ --------------- ----- ------------ ---------------
25117
2 1.038992 1 P s 1 0.296669 1 P s
25119
Vector 3 Occ=1.000000D+00 E=-4.936406D+00
25120
MO Center= -8.5D-18, 2.4D-17, -1.5D-18, r^2= 8.3D-02
25121
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25122
----- ------------ --------------- ----- ------------ ---------------
25123
5 0.682735 1 P px 6 -0.559206 1 P py
25126
Vector 4 Occ=1.000000D+00 E=-4.936406D+00
25127
MO Center= -9.0D-17, -6.9D-17, 4.2D-17, r^2= 8.3D-02
25128
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25129
----- ------------ --------------- ----- ------------ ---------------
25130
5 0.711777 1 P px 6 0.637940 1 P py
25133
Vector 5 Occ=1.000000D+00 E=-4.936406D+00
25134
MO Center= -2.2D-17, 1.4D-17, -6.8D-17, r^2= 8.3D-02
25135
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25136
----- ------------ --------------- ----- ------------ ---------------
25137
7 0.836952 1 P pz 6 -0.521790 1 P py
25139
Vector 6 Occ=1.000000D+00 E=-7.200698D-01
25140
MO Center= -1.0D-16, -2.4D-16, 2.2D-16, r^2= 1.2D+00
25141
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25142
----- ------------ --------------- ----- ------------ ---------------
25143
3 0.587449 1 P s 4 -0.474065 1 P s
25146
Vector 7 Occ=1.000000D+00 E=-3.598698D-01
25147
MO Center= 4.2D-17, -5.1D-17, -2.3D-17, r^2= 1.8D+00
25148
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25149
----- ------------ --------------- ----- ------------ ---------------
25150
10 0.635686 1 P pz 9 0.414618 1 P py
25151
13 -0.276194 1 P pz 7 -0.221805 1 P pz
25152
8 0.209353 1 P px 12 -0.180144 1 P py
25154
Vector 8 Occ=1.000000D+00 E=-3.598698D-01
25155
MO Center= -1.8D-16, 1.2D-17, -4.7D-18, r^2= 1.8D+00
25156
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25157
----- ------------ --------------- ----- ------------ ---------------
25158
8 0.626113 1 P px 9 -0.467042 1 P py
25159
11 -0.272035 1 P px 5 -0.218464 1 P px
25160
12 0.202922 1 P py 6 0.162961 1 P py
25162
Vector 9 Occ=1.000000D+00 E=-3.598698D-01
25163
MO Center= 2.9D-16, 1.2D-16, -2.7D-16, r^2= 1.8D+00
25164
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25165
----- ------------ --------------- ----- ------------ ---------------
25166
9 0.479372 1 P py 10 -0.453927 1 P pz
25167
8 0.428937 1 P px 12 -0.208278 1 P py
25168
13 0.197223 1 P pz 11 -0.186365 1 P px
25169
6 -0.167263 1 P py 7 0.158385 1 P pz
25171
Vector 10 Occ=0.000000D+00 E= 3.090134D-01
25172
MO Center= 7.0D-17, -1.1D-15, 3.1D-16, r^2= 4.5D+00
25173
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25174
----- ------------ --------------- ----- ------------ ---------------
25175
12 1.214158 1 P py 9 1.075415 1 P py
25176
6 -0.261929 1 P py 13 -0.202205 1 P pz
25177
11 -0.188489 1 P px 10 -0.179099 1 P pz
25180
Vector 11 Occ=0.000000D+00 E= 3.090134D-01
25181
MO Center= 3.5D-16, -1.4D-17, -1.5D-16, r^2= 4.5D+00
25182
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25183
----- ------------ --------------- ----- ------------ ---------------
25184
11 1.123321 1 P px 8 0.994958 1 P px
25185
13 -0.530415 1 P pz 10 -0.469804 1 P pz
25188
Vector 12 Occ=0.000000D+00 E= 3.090134D-01
25189
MO Center= 2.8D-15, 1.4D-15, 6.3D-15, r^2= 4.5D+00
25190
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25191
----- ------------ --------------- ----- ------------ ---------------
25192
13 1.108317 1 P pz 10 0.981669 1 P pz
25193
11 0.503207 1 P px 8 0.445705 1 P px
25194
12 0.262697 1 P py 7 -0.239096 1 P pz
25197
Vector 13 Occ=0.000000D+00 E= 3.467330D-01
25198
MO Center= -3.2D-15, -4.1D-16, -6.2D-15, r^2= 3.0D+00
25199
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25200
----- ------------ --------------- ----- ------------ ---------------
25201
4 1.831255 1 P s 3 1.509700 1 P s
25203
Vector 14 Occ=0.000000D+00 E= 7.183776D-01
25204
MO Center= 1.1D-16, 2.3D-16, 3.8D-17, r^2= 8.9D-01
25205
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25206
----- ------------ --------------- ----- ------------ ---------------
25207
15 1.365894 1 P dxy 16 0.838162 1 P dxz
25208
18 0.646656 1 P dyz
25210
Vector 15 Occ=0.000000D+00 E= 7.183776D-01
25211
MO Center= 2.6D-17, -3.0D-17, 7.8D-17, r^2= 8.9D-01
25212
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25213
----- ------------ --------------- ----- ------------ ---------------
25214
18 -1.262575 1 P dyz 16 1.174906 1 P dxz
25216
Vector 16 Occ=0.000000D+00 E= 7.183776D-01
25217
MO Center= 5.3D-16, 4.4D-16, -3.0D-16, r^2= 8.9D-01
25218
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25219
----- ------------ --------------- ----- ------------ ---------------
25220
15 1.056472 1 P dxy 18 -0.992839 1 P dyz
25221
16 -0.942037 1 P dxz
25223
Vector 17 Occ=0.000000D+00 E= 7.183776D-01
25224
MO Center= 5.9D-17, -4.6D-18, -3.9D-16, r^2= 8.9D-01
25225
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25226
----- ------------ --------------- ----- ------------ ---------------
25227
19 0.991249 1 P dzz 17 -0.592009 1 P dyy
25228
14 -0.399240 1 P dxx
25230
Vector 18 Occ=0.000000D+00 E= 7.183776D-01
25231
MO Center= -2.2D-16, 1.0D-16, -1.5D-17, r^2= 8.9D-01
25232
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25233
----- ------------ --------------- ----- ------------ ---------------
25234
14 0.911689 1 P dxx 17 -0.805354 1 P dyy
25236
Vector 19 Occ=0.000000D+00 E= 3.350680D+00
25237
MO Center= 1.0D-17, 2.8D-17, 1.6D-17, r^2= 7.5D-01
25238
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25239
----- ------------ --------------- ----- ------------ ---------------
25240
3 5.889245 1 P s 14 2.590026 1 P dxx
25241
17 2.590026 1 P dyy 19 2.590026 1 P dzz
25242
2 0.636500 1 P s 1 0.205172 1 P s
25245
DFT Final Beta Molecular Orbital Analysis
25246
-----------------------------------------
25248
Vector 1 Occ=1.000000D+00 E=-7.764134D+01
25249
MO Center= -5.6D-18, -5.0D-18, -5.8D-18, r^2= 4.1D-03
25250
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25251
----- ------------ --------------- ----- ------------ ---------------
25254
Vector 2 Occ=1.000000D+00 E=-6.720159D+00
25255
MO Center= 1.2D-17, -5.6D-17, 4.9D-17, r^2= 9.1D-02
25256
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25257
----- ------------ --------------- ----- ------------ ---------------
25258
2 1.039590 1 P s 1 0.296770 1 P s
25260
Vector 3 Occ=1.000000D+00 E=-4.912243D+00
25261
MO Center= -5.7D-17, 3.8D-18, -7.1D-17, r^2= 8.3D-02
25262
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25263
----- ------------ --------------- ----- ------------ ---------------
25264
7 0.936074 1 P pz 5 0.322564 1 P px
25266
Vector 4 Occ=1.000000D+00 E=-4.912243D+00
25267
MO Center= 3.0D-17, -4.5D-18, -7.9D-17, r^2= 8.3D-02
25268
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25269
----- ------------ --------------- ----- ------------ ---------------
25270
6 0.804184 1 P py 5 0.576156 1 P px
25272
Vector 5 Occ=1.000000D+00 E=-4.912243D+00
25273
MO Center= -2.0D-17, 2.3D-17, 2.5D-17, r^2= 8.3D-02
25274
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25275
----- ------------ --------------- ----- ------------ ---------------
25276
5 0.744868 1 P px 6 -0.577556 1 P py
25279
Vector 6 Occ=1.000000D+00 E=-5.904071D-01
25280
MO Center= -3.4D-17, 2.7D-17, -6.0D-17, r^2= 1.2D+00
25281
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25282
----- ------------ --------------- ----- ------------ ---------------
25283
3 0.682589 1 P s 4 -0.453337 1 P s
25286
Vector 7 Occ=0.000000D+00 E=-3.027735D-02
25287
MO Center= -3.0D-17, 1.4D-16, -2.0D-16, r^2= 2.4D+00
25288
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25289
----- ------------ --------------- ----- ------------ ---------------
25290
9 0.574896 1 P py 12 -0.553131 1 P py
25293
Vector 8 Occ=0.000000D+00 E=-3.027735D-02
25294
MO Center= -4.5D-18, -1.4D-16, 6.4D-17, r^2= 2.4D+00
25295
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25296
----- ------------ --------------- ----- ------------ ---------------
25297
8 0.548204 1 P px 11 -0.527449 1 P px
25298
5 -0.211763 1 P px 10 -0.178581 1 P pz
25301
Vector 9 Occ=0.000000D+00 E=-3.027735D-02
25302
MO Center= 1.3D-16, 3.0D-17, 3.0D-16, r^2= 2.4D+00
25303
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25304
----- ------------ --------------- ----- ------------ ---------------
25305
10 0.547908 1 P pz 13 -0.527165 1 P pz
25306
7 -0.211649 1 P pz 8 0.182985 1 P px
25307
11 -0.176057 1 P px
25309
Vector 10 Occ=0.000000D+00 E= 3.257394D-01
25310
MO Center= 5.1D-15, -3.0D-16, -1.6D-16, r^2= 3.9D+00
25311
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25312
----- ------------ --------------- ----- ------------ ---------------
25313
8 1.219839 1 P px 11 1.159957 1 P px
25316
Vector 11 Occ=0.000000D+00 E= 3.257394D-01
25317
MO Center= 2.4D-16, 1.8D-15, 1.2D-16, r^2= 3.9D+00
25318
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25319
----- ------------ --------------- ----- ------------ ---------------
25320
9 1.219727 1 P py 12 1.159851 1 P py
25323
Vector 12 Occ=0.000000D+00 E= 3.257394D-01
25324
MO Center= 2.5D-16, 2.5D-16, 3.7D-15, r^2= 3.9D+00
25325
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25326
----- ------------ --------------- ----- ------------ ---------------
25327
10 1.221255 1 P pz 13 1.161304 1 P pz
25330
Vector 13 Occ=0.000000D+00 E= 4.027169D-01
25331
MO Center= -5.5D-15, -1.4D-15, -3.5D-15, r^2= 3.0D+00
25332
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25333
----- ------------ --------------- ----- ------------ ---------------
25334
4 1.836409 1 P s 3 1.556219 1 P s
25336
Vector 14 Occ=0.000000D+00 E= 8.425350D-01
25337
MO Center= -6.0D-17, -1.9D-16, -1.2D-17, r^2= 8.9D-01
25338
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25339
----- ------------ --------------- ----- ------------ ---------------
25340
15 1.641821 1 P dxy 18 0.511103 1 P dyz
25341
16 0.200953 1 P dxz
25343
Vector 15 Occ=0.000000D+00 E= 8.425350D-01
25344
MO Center= 1.2D-16, 4.3D-17, -3.0D-16, r^2= 8.9D-01
25345
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25346
----- ------------ --------------- ----- ------------ ---------------
25347
18 1.543967 1 P dyz 16 0.557919 1 P dxz
25348
15 -0.550318 1 P dxy
25350
Vector 16 Occ=0.000000D+00 E= 8.425350D-01
25351
MO Center= -1.4D-16, 6.0D-17, 7.4D-17, r^2= 8.9D-01
25352
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25353
----- ------------ --------------- ----- ------------ ---------------
25354
16 1.621952 1 P dxz 18 -0.594816 1 P dyz
25356
Vector 17 Occ=0.000000D+00 E= 8.425350D-01
25357
MO Center= -2.6D-16, -2.2D-16, 2.4D-16, r^2= 8.9D-01
25358
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25359
----- ------------ --------------- ----- ------------ ---------------
25360
14 0.997604 1 P dxx 19 -0.553500 1 P dzz
25361
17 -0.444104 1 P dyy
25363
Vector 18 Occ=0.000000D+00 E= 8.425350D-01
25364
MO Center= -3.9D-17, 1.5D-16, -4.3D-16, r^2= 8.9D-01
25365
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25366
----- ------------ --------------- ----- ------------ ---------------
25367
17 0.892837 1 P dyy 19 -0.830752 1 P dzz
25369
Vector 19 Occ=0.000000D+00 E= 3.468423D+00
25370
MO Center= -8.4D-18, -3.9D-17, 3.8D-17, r^2= 7.6D-01
25371
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25372
----- ------------ --------------- ----- ------------ ---------------
25373
3 5.866831 1 P s 14 2.591152 1 P dxx
25374
17 2.591152 1 P dyy 19 2.591152 1 P dzz
25375
2 0.630606 1 P s 1 0.203070 1 P s
25378
alpha - beta orbital overlaps
25379
-----------------------------
25382
alpha 1 2 3 4 5 6 7 8 9 10
25383
beta 1 2 5 4 3 6 9 8 7 11
25384
overlap 1.000 1.000 0.988 0.900 0.889 1.000 0.873 0.760 0.690 0.954
25387
alpha 11 12 13 14 15 16 17 18 19
25388
beta 10 12 13 14 16 15 18 17 19
25389
overlap 0.901 0.907 1.000 0.915 0.886 0.881 0.880 0.885 1.000
25391
--------------------------
25392
Expectation value of S2:
25393
--------------------------
25394
<S2> = 3.7503 (Exact = 3.7500)
25397
Task times cpu: 9.0s wall: 9.0s
25400
NWChem Input Module
25401
-------------------
25409
int_init: cando_txs set to always be F
25410
Caching 1-el integrals
25412
General Information
25413
-------------------
25414
SCF calculation type: DFT
25415
Wavefunction type: spin polarized.
25417
No. of electrons : 15
25418
Alpha electrons : 9
25421
Spin multiplicity: 4
25422
Use of symmetry is: off; symmetry adaption is: off
25423
Maximum number of iterations: 30
25424
This is a Direct SCF calculation.
25425
AO basis - number of functions: 19
25426
number of shells: 8
25427
Convergence on energy requested: 1.00D-06
25428
Convergence on density requested: 1.00D-05
25429
Convergence on gradient requested: 5.00D-04
25433
M11-L Method XC Functional
25434
M11-L gradient correction 1.000
25435
M11-L Correlation Potential 1.000
25437
Range-Separation Parameters
25438
---------------------------
25446
Grid used for XC integration: medium
25447
Radial quadrature: Mura-Knowles
25448
Angular quadrature: Lebedev.
25449
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
25450
--- ---------- --------- --------- ---------
25452
Grid pruning is: on
25453
Number of quadrature shells: 88
25454
Spatial weights used: Erf1
25456
Convergence Information
25457
-----------------------
25458
Convergence aids based upon iterative change in
25459
total energy or number of iterations.
25460
Levelshifting, if invoked, occurs when the
25461
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
25462
DIIS, if invoked, will attempt to extrapolate
25463
using up to (NFOCK): 10 stored Fock matrices.
25465
Damping( 0%) Levelshifting(0.5) DIIS
25466
--------------- ------------------- ---------------
25467
dE on: start ASAP start
25468
dE off: 2 iters 30 iters 30 iters
25471
Screening Tolerance Information
25472
-------------------------------
25473
Density screening/tol_rho: 1.00D-10
25474
AO Gaussian exp screening on grid/accAOfunc: 14
25475
CD Gaussian exp screening on grid/accCDfunc: 20
25476
XC Gaussian exp screening on grid/accXCfunc: 20
25477
Schwarz screening/accCoul: 1.00D-08
25480
Superposition of Atomic Density Guess
25481
-------------------------------------
25483
Sum of atomic energies: -340.59105084
25485
Non-variational initial energy
25486
------------------------------
25488
Total energy = -340.302856
25489
1-e energy = -471.084403
25490
2-e energy = 130.781547
25494
Time after variat. SCF: 417.4
25495
Time prior to 1st pass: 417.4
25497
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
25498
Record size in doubles = 12289 No. of grid_pts per rec = 3070
25499
Max. records in memory = 20 Max. recs in file = 56134
25502
Memory utilization after 1st SCF pass:
25503
Heap Space remaining (MW): 12.86 12860840
25504
Stack Space remaining (MW): 13.11 13106944
25506
convergence iter energy DeltaE RMS-Dens Diis-err time
25507
---------------- ----- ----------------- --------- --------- --------- ------
25508
d= 0,ls=0.0,diis 1 -341.1233084366 -3.41D+02 3.22D-02 1.39D-01 418.9
25511
d= 0,ls=0.0,diis 2 -341.1449995002 -2.17D-02 1.36D-02 7.47D-03 420.3
25513
d= 0,ls=0.0,diis 3 -341.1496997995 -4.70D-03 4.83D-03 8.21D-04 421.7
25515
d= 0,ls=0.0,diis 4 -341.1500664968 -3.67D-04 1.67D-03 2.09D-04 423.1
25517
d= 0,ls=0.0,diis 5 -341.1502008128 -1.34D-04 1.76D-05 2.48D-08 424.5
25519
d= 0,ls=0.0,diis 6 -341.1502008243 -1.15D-08 1.63D-07 7.36D-12 425.9
25523
Total DFT energy = -341.150200824258
25524
One electron energy = -471.843624647009
25525
Coulomb energy = 153.842713586826
25526
Exchange-Corr. energy = -23.149289764074
25527
Nuclear repulsion energy = 0.000000000000
25529
Numeric. integr. density = 14.999999988927
25531
Total iterative time = 8.5s
25535
DFT Final Alpha Molecular Orbital Analysis
25536
------------------------------------------
25538
Vector 1 Occ=1.000000D+00 E=-7.750484D+01
25539
MO Center= -4.9D-20, 4.5D-19, 1.6D-18, r^2= 4.1D-03
25540
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25541
----- ------------ --------------- ----- ------------ ---------------
25544
Vector 2 Occ=1.000000D+00 E=-6.943771D+00
25545
MO Center= -9.1D-17, 4.7D-17, 1.1D-16, r^2= 8.6D-02
25546
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25547
----- ------------ --------------- ----- ------------ ---------------
25548
2 1.065062 1 P s 1 0.302193 1 P s
25551
Vector 3 Occ=1.000000D+00 E=-4.718285D+00
25552
MO Center= 6.5D-17, 5.2D-17, 4.9D-17, r^2= 8.3D-02
25553
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25554
----- ------------ --------------- ----- ------------ ---------------
25555
5 0.962992 1 P px 6 0.250163 1 P py
25557
Vector 4 Occ=1.000000D+00 E=-4.718285D+00
25558
MO Center= 5.5D-17, -6.0D-17, -6.1D-17, r^2= 8.3D-02
25559
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25560
----- ------------ --------------- ----- ------------ ---------------
25561
6 0.931239 1 P py 5 -0.255340 1 P px
25564
Vector 5 Occ=1.000000D+00 E=-4.718285D+00
25565
MO Center= -3.0D-17, 1.3D-17, -7.6D-17, r^2= 8.3D-02
25566
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25567
----- ------------ --------------- ----- ------------ ---------------
25568
7 0.964174 1 P pz 6 -0.250837 1 P py
25570
Vector 6 Occ=1.000000D+00 E=-5.719136D-01
25571
MO Center= 3.5D-15, 3.6D-15, 3.5D-15, r^2= 1.1D+00
25572
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25573
----- ------------ --------------- ----- ------------ ---------------
25574
3 0.626918 1 P s 4 -0.382199 1 P s
25577
Vector 7 Occ=1.000000D+00 E=-2.358902D-01
25578
MO Center= -3.3D-15, -4.9D-15, -3.5D-15, r^2= 1.8D+00
25579
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25580
----- ------------ --------------- ----- ------------ ---------------
25581
9 0.551796 1 P py 8 0.389634 1 P px
25582
10 0.378315 1 P pz 12 -0.254263 1 P py
25583
6 -0.192876 1 P py 11 -0.179540 1 P px
25584
13 -0.174325 1 P pz
25586
Vector 8 Occ=1.000000D+00 E=-2.358902D-01
25587
MO Center= 5.9D-16, 9.5D-16, 8.5D-17, r^2= 1.8D+00
25588
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25589
----- ------------ --------------- ----- ------------ ---------------
25590
10 0.674169 1 P pz 9 -0.336396 1 P py
25591
13 -0.310651 1 P pz 7 -0.235650 1 P pz
25592
8 -0.178184 1 P px 12 0.155008 1 P py
25594
Vector 9 Occ=1.000000D+00 E=-2.358902D-01
25595
MO Center= -4.8D-16, 1.2D-15, 3.0D-16, r^2= 1.8D+00
25596
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25597
----- ------------ --------------- ----- ------------ ---------------
25598
8 0.644866 1 P px 9 -0.426350 1 P py
25599
11 -0.297149 1 P px 5 -0.225407 1 P px
25602
Vector 10 Occ=0.000000D+00 E= 1.792545D-01
25603
MO Center= -1.9D-16, 2.1D-15, -6.8D-16, r^2= 4.5D+00
25604
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25605
----- ------------ --------------- ----- ------------ ---------------
25606
12 1.120138 1 P py 9 1.003771 1 P py
25607
13 -0.507985 1 P pz 10 -0.455212 1 P pz
25608
6 -0.244895 1 P py 11 -0.166054 1 P px
25610
Vector 11 Occ=0.000000D+00 E= 1.792545D-01
25611
MO Center= -4.2D-17, -1.0D-15, -2.1D-15, r^2= 4.5D+00
25612
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25613
----- ------------ --------------- ----- ------------ ---------------
25614
13 1.124266 1 P pz 10 1.007470 1 P pz
25615
12 0.520640 1 P py 9 0.466553 1 P py
25618
Vector 12 Occ=0.000000D+00 E= 1.792545D-01
25619
MO Center= 4.6D-16, 1.2D-16, 2.1D-16, r^2= 4.5D+00
25620
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25621
----- ------------ --------------- ----- ------------ ---------------
25622
11 1.227789 1 P px 8 1.100239 1 P px
25625
Vector 13 Occ=0.000000D+00 E= 2.104778D-01
25626
MO Center= 1.3D-15, 1.3D-16, 3.9D-15, r^2= 3.1D+00
25627
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25628
----- ------------ --------------- ----- ------------ ---------------
25629
4 1.852541 1 P s 3 1.455690 1 P s
25631
Vector 14 Occ=0.000000D+00 E= 5.270470D-01
25632
MO Center= -4.7D-16, -3.6D-16, -8.8D-16, r^2= 8.9D-01
25633
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25634
----- ------------ --------------- ----- ------------ ---------------
25635
16 1.190830 1 P dxz 15 0.746317 1 P dxy
25636
19 0.525108 1 P dzz 17 -0.481941 1 P dyy
25638
Vector 15 Occ=0.000000D+00 E= 5.270470D-01
25639
MO Center= 9.5D-17, -5.6D-16, -5.7D-16, r^2= 8.9D-01
25640
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25641
----- ------------ --------------- ----- ------------ ---------------
25642
18 1.641514 1 P dyz 15 -0.493679 1 P dxy
25643
16 0.220407 1 P dxz
25645
Vector 16 Occ=0.000000D+00 E= 5.270470D-01
25646
MO Center= -4.8D-16, 2.1D-16, -2.5D-16, r^2= 8.9D-01
25647
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25648
----- ------------ --------------- ----- ------------ ---------------
25649
15 1.330921 1 P dxy 16 -0.966203 1 P dxz
25650
18 0.530184 1 P dyz
25652
Vector 17 Occ=0.000000D+00 E= 5.270470D-01
25653
MO Center= 4.3D-17, -5.6D-16, -6.0D-16, r^2= 8.9D-01
25654
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25655
----- ------------ --------------- ----- ------------ ---------------
25656
16 0.770684 1 P dxz 17 0.715638 1 P dyy
25657
19 -0.688549 1 P dzz 15 0.653374 1 P dxy
25659
Vector 18 Occ=0.000000D+00 E= 5.270470D-01
25660
MO Center= -1.1D-15, -2.3D-16, -2.4D-16, r^2= 8.9D-01
25661
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25662
----- ------------ --------------- ----- ------------ ---------------
25663
14 0.996519 1 P dxx 17 -0.500946 1 P dyy
25664
19 -0.495573 1 P dzz
25666
Vector 19 Occ=0.000000D+00 E= 3.206560D+00
25667
MO Center= 1.3D-16, 1.5D-16, 8.4D-17, r^2= 7.4D-01
25668
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25669
----- ------------ --------------- ----- ------------ ---------------
25670
3 5.895159 1 P s 14 2.588196 1 P dxx
25671
17 2.588196 1 P dyy 19 2.588196 1 P dzz
25672
2 0.609685 1 P s 1 0.195500 1 P s
25675
DFT Final Beta Molecular Orbital Analysis
25676
-----------------------------------------
25678
Vector 1 Occ=1.000000D+00 E=-7.749911D+01
25679
MO Center= 2.4D-18, -1.2D-18, -2.2D-18, r^2= 4.1D-03
25680
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25681
----- ------------ --------------- ----- ------------ ---------------
25684
Vector 2 Occ=1.000000D+00 E=-6.929437D+00
25685
MO Center= 1.7D-17, -5.2D-17, 1.6D-16, r^2= 8.5D-02
25686
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25687
----- ------------ --------------- ----- ------------ ---------------
25688
2 1.065440 1 P s 1 0.302333 1 P s
25691
Vector 3 Occ=1.000000D+00 E=-4.698263D+00
25692
MO Center= -1.0D-18, -8.0D-18, -7.6D-17, r^2= 8.3D-02
25693
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25694
----- ------------ --------------- ----- ------------ ---------------
25695
7 0.737763 1 P pz 5 0.669101 1 P px
25697
Vector 4 Occ=1.000000D+00 E=-4.698263D+00
25698
MO Center= 6.9D-17, 7.2D-17, -4.2D-17, r^2= 8.3D-02
25699
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25700
----- ------------ --------------- ----- ------------ ---------------
25701
5 0.729260 1 P px 7 -0.649018 1 P pz
25704
Vector 5 Occ=1.000000D+00 E=-4.698263D+00
25705
MO Center= 4.5D-18, 1.0D-16, 1.2D-17, r^2= 8.3D-02
25706
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25707
----- ------------ --------------- ----- ------------ ---------------
25708
6 0.975199 1 P py 7 0.168831 1 P pz
25710
Vector 6 Occ=1.000000D+00 E=-4.793682D-01
25711
MO Center= 3.6D-15, 3.4D-15, 3.5D-15, r^2= 1.2D+00
25712
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25713
----- ------------ --------------- ----- ------------ ---------------
25714
3 0.668698 1 P s 4 -0.460708 1 P s
25717
Vector 7 Occ=0.000000D+00 E=-1.389167D-01
25718
MO Center= 1.5D-15, 1.4D-15, 7.4D-16, r^2= 2.1D+00
25719
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25720
----- ------------ --------------- ----- ------------ ---------------
25721
10 0.590163 1 P pz 13 -0.383148 1 P pz
25722
8 -0.256820 1 P px 9 -0.247793 1 P py
25723
7 -0.212943 1 P pz 11 0.166734 1 P px
25726
Vector 8 Occ=0.000000D+00 E=-1.389167D-01
25727
MO Center= 2.4D-15, -2.8D-15, -6.4D-17, r^2= 2.1D+00
25728
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25729
----- ------------ --------------- ----- ------------ ---------------
25730
9 0.637993 1 P py 12 -0.414201 1 P py
25731
6 -0.230201 1 P py 10 0.188909 1 P pz
25734
Vector 9 Occ=0.000000D+00 E=-1.389167D-01
25735
MO Center= -5.8D-15, 2.0D-16, -2.3D-15, r^2= 2.1D+00
25736
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25737
----- ------------ --------------- ----- ------------ ---------------
25738
8 0.613812 1 P px 11 -0.398502 1 P px
25739
10 0.302773 1 P pz 5 -0.221476 1 P px
25740
13 -0.196567 1 P pz
25742
Vector 10 Occ=0.000000D+00 E= 2.664182D-01
25743
MO Center= 8.0D-16, -7.7D-16, 3.7D-15, r^2= 4.2D+00
25744
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25745
----- ------------ --------------- ----- ------------ ---------------
25746
13 0.945550 1 P pz 10 0.910621 1 P pz
25747
12 -0.751597 1 P py 9 -0.723833 1 P py
25748
7 -0.225738 1 P pz 6 0.179434 1 P py
25750
Vector 11 Occ=0.000000D+00 E= 2.664182D-01
25751
MO Center= -3.9D-15, 5.8D-15, 4.4D-15, r^2= 4.2D+00
25752
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25753
----- ------------ --------------- ----- ------------ ---------------
25754
11 0.824189 1 P px 8 0.793743 1 P px
25755
12 -0.731510 1 P py 9 -0.704488 1 P py
25756
13 -0.502721 1 P pz 10 -0.484150 1 P pz
25757
5 -0.196765 1 P px 6 0.174639 1 P py
25759
Vector 12 Occ=0.000000D+00 E= 2.664182D-01
25760
MO Center= 4.7D-14, 3.3D-14, 3.1D-14, r^2= 4.2D+00
25761
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25762
----- ------------ --------------- ----- ------------ ---------------
25763
11 0.882992 1 P px 8 0.850374 1 P px
25764
12 0.605903 1 P py 9 0.583520 1 P py
25765
13 0.565977 1 P pz 10 0.545070 1 P pz
25768
Vector 13 Occ=0.000000D+00 E= 3.419110D-01
25769
MO Center= -3.8D-14, -3.2D-14, -3.3D-14, r^2= 3.0D+00
25770
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25771
----- ------------ --------------- ----- ------------ ---------------
25772
4 1.834542 1 P s 3 1.530017 1 P s
25774
Vector 14 Occ=0.000000D+00 E= 7.564743D-01
25775
MO Center= -4.1D-16, 3.3D-16, -2.6D-15, r^2= 8.9D-01
25776
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25777
----- ------------ --------------- ----- ------------ ---------------
25778
16 1.485897 1 P dxz 18 -0.888710 1 P dyz
25780
Vector 15 Occ=0.000000D+00 E= 7.564743D-01
25781
MO Center= -1.3D-15, -2.1D-15, -1.6D-16, r^2= 8.9D-01
25782
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25783
----- ------------ --------------- ----- ------------ ---------------
25784
18 1.267457 1 P dyz 15 -0.910222 1 P dxy
25785
16 0.746984 1 P dxz
25787
Vector 16 Occ=0.000000D+00 E= 7.564743D-01
25788
MO Center= -3.3D-15, -2.9D-15, -1.9D-15, r^2= 8.9D-01
25789
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25790
----- ------------ --------------- ----- ------------ ---------------
25791
15 1.472019 1 P dxy 18 0.764829 1 P dyz
25792
16 0.482169 1 P dxz
25794
Vector 17 Occ=0.000000D+00 E= 7.564743D-01
25795
MO Center= -2.8D-15, -2.5D-16, -1.8D-15, r^2= 8.9D-01
25796
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25797
----- ------------ --------------- ----- ------------ ---------------
25798
14 0.960502 1 P dxx 19 -0.711568 1 P dzz
25799
17 -0.248933 1 P dyy
25801
Vector 18 Occ=0.000000D+00 E= 7.564743D-01
25802
MO Center= -1.5D-16, -2.9D-15, -1.5D-15, r^2= 8.9D-01
25803
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25804
----- ------------ --------------- ----- ------------ ---------------
25805
17 0.966455 1 P dyy 19 -0.702073 1 P dzz
25806
14 -0.264382 1 P dxx
25808
Vector 19 Occ=0.000000D+00 E= 3.393903D+00
25809
MO Center= 3.4D-16, 2.1D-16, 2.8D-16, r^2= 7.6D-01
25810
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25811
----- ------------ --------------- ----- ------------ ---------------
25812
3 5.871622 1 P s 14 2.589494 1 P dxx
25813
17 2.589494 1 P dyy 19 2.589494 1 P dzz
25814
2 0.603389 1 P s 1 0.193467 1 P s
25817
alpha - beta orbital overlaps
25818
-----------------------------
25821
alpha 1 2 3 4 5 6 7 8 9 10
25822
beta 1 2 4 5 3 6 9 7 8 10
25823
overlap 1.000 1.000 0.724 0.987 0.736 0.999 0.748 0.984 0.741 0.867
25826
alpha 11 12 13 14 15 16 17 18 19
25827
beta 12 12 13 16 15 14 18 17 19
25828
overlap 0.674 0.717 0.999 0.579 0.895 0.646 0.795 0.950 1.000
25830
--------------------------
25831
Expectation value of S2:
25832
--------------------------
25833
<S2> = 3.7521 (Exact = 3.7500)
25836
Task times cpu: 8.6s wall: 8.6s
25839
NWChem Input Module
25840
-------------------
25848
int_init: cando_txs set to always be F
25849
Caching 1-el integrals
25851
General Information
25852
-------------------
25853
SCF calculation type: DFT
25854
Wavefunction type: spin polarized.
25856
No. of electrons : 15
25857
Alpha electrons : 9
25860
Spin multiplicity: 4
25861
Use of symmetry is: off; symmetry adaption is: off
25862
Maximum number of iterations: 30
25863
This is a Direct SCF calculation.
25864
AO basis - number of functions: 19
25865
number of shells: 8
25866
Convergence on energy requested: 1.00D-06
25867
Convergence on density requested: 1.00D-05
25868
Convergence on gradient requested: 5.00D-04
25872
HSE03 Method XC Functional
25873
Hartree-Fock (Exact) Exchange 0.250
25874
PerdewBurkeErnzerhof Exchange Functional 1.000
25875
CAM-PBE96 Exchange Functional -0.250
25876
Perdew 1991 LDA Correlation Functional 1.000 local
25877
PerdewBurkeErnz. Correlation Functional 1.000 non-local
25879
Range-Separation Parameters
25880
---------------------------
25888
Grid used for XC integration: medium
25889
Radial quadrature: Mura-Knowles
25890
Angular quadrature: Lebedev.
25891
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
25892
--- ---------- --------- --------- ---------
25894
Grid pruning is: on
25895
Number of quadrature shells: 88
25896
Spatial weights used: Erf1
25898
Convergence Information
25899
-----------------------
25900
Convergence aids based upon iterative change in
25901
total energy or number of iterations.
25902
Levelshifting, if invoked, occurs when the
25903
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
25904
DIIS, if invoked, will attempt to extrapolate
25905
using up to (NFOCK): 10 stored Fock matrices.
25907
Damping( 0%) Levelshifting(0.5) DIIS
25908
--------------- ------------------- ---------------
25909
dE on: start ASAP start
25910
dE off: 2 iters 30 iters 30 iters
25913
Screening Tolerance Information
25914
-------------------------------
25915
Density screening/tol_rho: 1.00D-10
25916
AO Gaussian exp screening on grid/accAOfunc: 14
25917
CD Gaussian exp screening on grid/accCDfunc: 20
25918
XC Gaussian exp screening on grid/accXCfunc: 20
25919
Schwarz screening/accCoul: 1.00D-08
25922
Superposition of Atomic Density Guess
25923
-------------------------------------
25925
Sum of atomic energies: -340.59105084
25927
Non-variational initial energy
25928
------------------------------
25930
Total energy = -340.302856
25931
1-e energy = -471.084403
25932
2-e energy = 130.781547
25936
Time after variat. SCF: 426.0
25937
Time prior to 1st pass: 426.0
25939
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
25940
Record size in doubles = 12289 No. of grid_pts per rec = 3070
25941
Max. records in memory = 20 Max. recs in file = 56134
25944
Memory utilization after 1st SCF pass:
25945
Heap Space remaining (MW): 12.86 12860840
25946
Stack Space remaining (MW): 13.11 13106944
25948
convergence iter energy DeltaE RMS-Dens Diis-err time
25949
---------------- ----- ----------------- --------- --------- --------- ------
25950
d= 0,ls=0.0,diis 1 -341.1171343771 -3.41D+02 2.58D-02 3.28D-02 427.1
25953
d= 0,ls=0.0,diis 2 -341.1321674973 -1.50D-02 9.27D-03 4.89D-03 428.1
25955
d= 0,ls=0.0,diis 3 -341.1356419943 -3.47D-03 2.32D-03 2.32D-04 429.2
25957
d= 0,ls=0.0,diis 4 -341.1357291190 -8.71D-05 7.97D-04 5.64D-05 430.2
25959
d= 0,ls=0.0,diis 5 -341.1357638004 -3.47D-05 2.63D-05 4.07D-08 431.3
25961
d= 0,ls=0.0,diis 6 -341.1357638269 -2.66D-08 1.47D-06 2.49D-10 432.4
25965
Total DFT energy = -341.135763826936
25966
One electron energy = -471.438276064670
25967
Coulomb energy = 153.353589602354
25968
Exchange-Corr. energy = -23.051077364620
25969
Nuclear repulsion energy = 0.000000000000
25971
Numeric. integr. density = 14.999999989353
25973
Total iterative time = 6.4s
25977
DFT Final Alpha Molecular Orbital Analysis
25978
------------------------------------------
25980
Vector 1 Occ=1.000000D+00 E=-7.723494D+01
25981
MO Center= 1.1D-18, -1.1D-18, -3.5D-18, r^2= 4.1D-03
25982
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25983
----- ------------ --------------- ----- ------------ ---------------
25986
Vector 2 Occ=1.000000D+00 E=-6.607013D+00
25987
MO Center= 6.3D-17, -1.4D-16, -2.5D-17, r^2= 9.0D-02
25988
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25989
----- ------------ --------------- ----- ------------ ---------------
25990
2 1.044717 1 P s 1 0.298655 1 P s
25992
Vector 3 Occ=1.000000D+00 E=-4.748014D+00
25993
MO Center= -5.0D-18, -2.7D-17, 6.1D-17, r^2= 8.3D-02
25994
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
25995
----- ------------ --------------- ----- ------------ ---------------
25996
7 0.867188 1 P pz 5 -0.466478 1 P px
25998
Vector 4 Occ=1.000000D+00 E=-4.748014D+00
25999
MO Center= -2.0D-17, 9.3D-17, 2.0D-17, r^2= 8.3D-02
26000
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26001
----- ------------ --------------- ----- ------------ ---------------
26002
6 0.949110 1 P py 7 0.252737 1 P pz
26005
Vector 5 Occ=1.000000D+00 E=-4.748014D+00
26006
MO Center= -4.2D-17, 8.2D-19, 4.6D-18, r^2= 8.3D-02
26007
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26008
----- ------------ --------------- ----- ------------ ---------------
26009
5 0.864340 1 P px 7 0.419674 1 P pz
26012
Vector 6 Occ=1.000000D+00 E=-5.755896D-01
26013
MO Center= -1.3D-16, 2.2D-16, 1.7D-16, r^2= 1.2D+00
26014
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26015
----- ------------ --------------- ----- ------------ ---------------
26016
3 0.602901 1 P s 4 -0.434501 1 P s
26019
Vector 7 Occ=1.000000D+00 E=-2.430622D-01
26020
MO Center= 1.8D-16, 2.8D-16, -2.3D-16, r^2= 1.8D+00
26021
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26022
----- ------------ --------------- ----- ------------ ---------------
26023
10 0.658437 1 P pz 8 -0.353524 1 P px
26024
13 -0.295822 1 P pz 7 -0.230533 1 P pz
26025
9 -0.222976 1 P py 11 0.158831 1 P px
26027
Vector 8 Occ=1.000000D+00 E=-2.430622D-01
26028
MO Center= 1.7D-16, -2.3D-16, 9.9D-17, r^2= 1.8D+00
26029
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26030
----- ------------ --------------- ----- ------------ ---------------
26031
9 0.648193 1 P py 8 -0.433482 1 P px
26032
12 -0.291220 1 P py 6 -0.226946 1 P py
26033
11 0.194755 1 P px 5 0.151771 1 P px
26035
Vector 9 Occ=1.000000D+00 E=-2.430622D-01
26036
MO Center= -1.5D-16, -8.0D-17, -1.3D-16, r^2= 1.8D+00
26037
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26038
----- ------------ --------------- ----- ------------ ---------------
26039
8 0.543462 1 P px 10 0.417758 1 P pz
26040
9 0.371972 1 P py 11 -0.244166 1 P px
26041
5 -0.190278 1 P px 13 -0.187690 1 P pz
26042
12 -0.167120 1 P py
26044
Vector 10 Occ=0.000000D+00 E= 2.042451D-01
26045
MO Center= -7.3D-15, 7.9D-16, -6.6D-16, r^2= 4.5D+00
26046
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26047
----- ------------ --------------- ----- ------------ ---------------
26048
11 1.231334 1 P px 8 1.097860 1 P px
26051
Vector 11 Occ=0.000000D+00 E= 2.042451D-01
26052
MO Center= 9.0D-17, 9.6D-16, -2.1D-16, r^2= 4.5D+00
26053
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26054
----- ------------ --------------- ----- ------------ ---------------
26055
12 1.196789 1 P py 9 1.067059 1 P py
26056
13 -0.298154 1 P pz 10 -0.265834 1 P pz
26057
6 -0.260141 1 P py 11 0.153724 1 P px
26059
Vector 12 Occ=0.000000D+00 E= 2.042451D-01
26060
MO Center= -5.5D-16, 2.3D-15, 8.7D-15, r^2= 4.5D+00
26061
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26062
----- ------------ --------------- ----- ------------ ---------------
26063
13 1.201926 1 P pz 10 1.071639 1 P pz
26064
12 0.308530 1 P py 9 0.275086 1 P py
26067
Vector 13 Occ=0.000000D+00 E= 2.439762D-01
26068
MO Center= 7.6D-15, -3.8D-15, -7.8D-15, r^2= 3.0D+00
26069
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26070
----- ------------ --------------- ----- ------------ ---------------
26071
4 1.841041 1 P s 3 1.493244 1 P s
26073
Vector 14 Occ=0.000000D+00 E= 5.902455D-01
26074
MO Center= 3.2D-17, 1.2D-16, 8.6D-18, r^2= 8.9D-01
26075
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26076
----- ------------ --------------- ----- ------------ ---------------
26077
18 1.625058 1 P dyz 16 0.495381 1 P dxz
26078
15 -0.320206 1 P dxy
26080
Vector 15 Occ=0.000000D+00 E= 5.902455D-01
26081
MO Center= 3.0D-16, 7.3D-18, 1.4D-16, r^2= 8.9D-01
26082
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26083
----- ------------ --------------- ----- ------------ ---------------
26084
16 1.516432 1 P dxz 15 0.774463 1 P dxy
26085
18 -0.308634 1 P dyz
26087
Vector 16 Occ=0.000000D+00 E= 5.902455D-01
26088
MO Center= 3.2D-17, 2.0D-16, -1.6D-17, r^2= 8.9D-01
26089
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26090
----- ------------ --------------- ----- ------------ ---------------
26091
15 1.510005 1 P dxy 16 -0.671827 1 P dxz
26092
18 0.507607 1 P dyz
26094
Vector 17 Occ=0.000000D+00 E= 5.902455D-01
26095
MO Center= -2.0D-17, -5.7D-18, 1.1D-16, r^2= 8.9D-01
26096
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26097
----- ------------ --------------- ----- ------------ ---------------
26098
17 0.967430 1 P dyy 19 -0.699091 1 P dzz
26099
14 -0.268339 1 P dxx
26101
Vector 18 Occ=0.000000D+00 E= 5.902455D-01
26102
MO Center= -1.4D-16, 4.1D-17, -1.3D-16, r^2= 8.9D-01
26103
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26104
----- ------------ --------------- ----- ------------ ---------------
26105
14 0.959609 1 P dxx 19 -0.712527 1 P dzz
26106
17 -0.247082 1 P dyy
26108
Vector 19 Occ=0.000000D+00 E= 3.204512D+00
26109
MO Center= -5.8D-17, -1.4D-17, 2.7D-17, r^2= 7.5D-01
26110
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26111
----- ------------ --------------- ----- ------------ ---------------
26112
3 5.891653 1 P s 14 2.589779 1 P dxx
26113
17 2.589779 1 P dyy 19 2.589779 1 P dzz
26114
2 0.630875 1 P s 1 0.203548 1 P s
26117
DFT Final Beta Molecular Orbital Analysis
26118
-----------------------------------------
26120
Vector 1 Occ=1.000000D+00 E=-7.722112D+01
26121
MO Center= 2.2D-18, -5.2D-19, -2.7D-18, r^2= 4.1D-03
26122
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26123
----- ------------ --------------- ----- ------------ ---------------
26126
Vector 2 Occ=1.000000D+00 E=-6.593493D+00
26127
MO Center= -1.2D-16, -5.1D-17, 5.9D-20, r^2= 9.0D-02
26128
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26129
----- ------------ --------------- ----- ------------ ---------------
26130
2 1.044740 1 P s 1 0.298570 1 P s
26132
Vector 3 Occ=1.000000D+00 E=-4.726729D+00
26133
MO Center= 7.4D-17, 5.2D-17, 4.1D-17, r^2= 8.3D-02
26134
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26135
----- ------------ --------------- ----- ------------ ---------------
26136
7 0.718454 1 P pz 5 0.513373 1 P px
26139
Vector 4 Occ=1.000000D+00 E=-4.726729D+00
26140
MO Center= 2.5D-17, 5.1D-17, -2.5D-17, r^2= 8.3D-02
26141
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26142
----- ------------ --------------- ----- ------------ ---------------
26143
6 0.677076 1 P py 7 -0.659459 1 P pz
26146
Vector 5 Occ=1.000000D+00 E=-4.726729D+00
26147
MO Center= 7.6D-17, -7.7D-17, -1.4D-17, r^2= 8.3D-02
26148
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26149
----- ------------ --------------- ----- ------------ ---------------
26150
5 0.793578 1 P px 6 -0.566830 1 P py
26153
Vector 6 Occ=1.000000D+00 E=-4.477342D-01
26154
MO Center= -7.2D-17, 3.6D-16, 1.1D-16, r^2= 1.2D+00
26155
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26156
----- ------------ --------------- ----- ------------ ---------------
26157
3 0.640386 1 P s 4 -0.458301 1 P s
26160
Vector 7 Occ=0.000000D+00 E=-1.267223D-01
26161
MO Center= -4.9D-17, -3.4D-17, -2.4D-16, r^2= 2.1D+00
26162
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26163
----- ------------ --------------- ----- ------------ ---------------
26164
10 0.648188 1 P pz 13 -0.417923 1 P pz
26165
9 0.240376 1 P py 7 -0.234990 1 P pz
26166
12 -0.154984 1 P py
26168
Vector 8 Occ=0.000000D+00 E=-1.267223D-01
26169
MO Center= 1.4D-16, -1.2D-16, 1.7D-16, r^2= 2.1D+00
26170
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26171
----- ------------ --------------- ----- ------------ ---------------
26172
9 0.573624 1 P py 12 -0.369847 1 P py
26173
8 -0.317177 1 P px 10 -0.220274 1 P pz
26174
6 -0.207958 1 P py 11 0.204502 1 P px
26176
Vector 9 Occ=0.000000D+00 E=-1.267223D-01
26177
MO Center= 6.0D-17, -2.3D-17, -1.2D-16, r^2= 2.1D+00
26178
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26179
----- ------------ --------------- ----- ------------ ---------------
26180
8 0.614269 1 P px 11 -0.396054 1 P px
26181
9 0.302227 1 P py 5 -0.222694 1 P px
26182
12 -0.194862 1 P py
26184
Vector 10 Occ=0.000000D+00 E= 2.665114D-01
26185
MO Center= 1.5D-15, -3.1D-17, -2.6D-17, r^2= 4.2D+00
26186
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26187
----- ------------ --------------- ----- ------------ ---------------
26188
11 1.211066 1 P px 8 1.164547 1 P px
26191
Vector 11 Occ=0.000000D+00 E= 2.665114D-01
26192
MO Center= 2.6D-16, 1.0D-14, 1.4D-15, r^2= 4.2D+00
26193
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26194
----- ------------ --------------- ----- ------------ ---------------
26195
12 1.200728 1 P py 9 1.154606 1 P py
26196
6 -0.287747 1 P py 13 0.158907 1 P pz
26199
Vector 12 Occ=0.000000D+00 E= 2.665114D-01
26200
MO Center= -2.3D-17, -4.5D-16, 3.7D-15, r^2= 4.2D+00
26201
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26202
----- ------------ --------------- ----- ------------ ---------------
26203
13 1.201428 1 P pz 10 1.155279 1 P pz
26204
7 -0.287915 1 P pz 12 -0.158365 1 P py
26207
Vector 13 Occ=0.000000D+00 E= 3.046320D-01
26208
MO Center= -1.7D-15, -9.1D-15, -5.0D-15, r^2= 3.0D+00
26209
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26210
----- ------------ --------------- ----- ------------ ---------------
26211
4 1.835254 1 P s 3 1.519179 1 P s
26213
Vector 14 Occ=0.000000D+00 E= 7.024395D-01
26214
MO Center= -3.9D-16, 2.1D-17, 6.0D-17, r^2= 8.9D-01
26215
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26216
----- ------------ --------------- ----- ------------ ---------------
26217
16 1.727666 1 P dxz
26219
Vector 15 Occ=0.000000D+00 E= 7.024395D-01
26220
MO Center= 9.8D-17, 1.5D-17, -2.5D-16, r^2= 8.9D-01
26221
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26222
----- ------------ --------------- ----- ------------ ---------------
26223
18 1.572229 1 P dyz 15 -0.718346 1 P dxy
26225
Vector 16 Occ=0.000000D+00 E= 7.024395D-01
26226
MO Center= 2.1D-16, -4.2D-16, 1.1D-16, r^2= 8.9D-01
26227
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26228
----- ------------ --------------- ----- ------------ ---------------
26229
15 1.575166 1 P dxy 18 0.719679 1 P dyz
26231
Vector 17 Occ=0.000000D+00 E= 7.024395D-01
26232
MO Center= 1.5D-16, 4.4D-16, -7.4D-17, r^2= 8.9D-01
26233
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26234
----- ------------ --------------- ----- ------------ ---------------
26235
17 0.972779 1 P dyy 19 -0.684883 1 P dzz
26236
14 -0.287895 1 P dxx
26238
Vector 18 Occ=0.000000D+00 E= 7.024395D-01
26239
MO Center= 7.2D-17, -9.9D-17, 6.0D-17, r^2= 8.9D-01
26240
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26241
----- ------------ --------------- ----- ------------ ---------------
26242
14 0.957557 1 P dxx 19 -0.728043 1 P dzz
26243
17 -0.229514 1 P dyy
26245
Vector 19 Occ=0.000000D+00 E= 3.253460D+00
26246
MO Center= -4.2D-17, 3.9D-17, 6.3D-17, r^2= 7.5D-01
26247
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
26248
----- ------------ --------------- ----- ------------ ---------------
26249
3 5.881083 1 P s 14 2.590327 1 P dxx
26250
17 2.590327 1 P dyy 19 2.590327 1 P dzz
26251
2 0.627958 1 P s 1 0.202622 1 P s
26254
alpha - beta orbital overlaps
26255
-----------------------------
26258
alpha 1 2 3 4 5 6 7 8 9 10
26259
beta 1 2 4 3 5 6 7 8 9 10
26260
overlap 1.000 1.000 0.826 0.710 0.755 1.000 0.700 0.947 0.750 0.992
26263
alpha 11 12 13 14 15 16 17 18 19
26264
beta 11 12 13 15 14 16 17 18 19
26265
overlap 0.924 0.924 1.000 0.946 0.895 0.916 0.997 0.997 1.000
26267
--------------------------
26268
Expectation value of S2:
26269
--------------------------
26270
<S2> = 3.7503 (Exact = 3.7500)
26273
Task times cpu: 6.5s wall: 6.5s
26274
Summary of allocated global arrays
26275
-----------------------------------
26276
No active global arrays
26280
GA Statistics for process 0
26281
------------------------------
26283
create destroy get put acc scatter gather read&inc
26284
calls: 1.42e+04 1.42e+04 1.14e+05 5.50e+04 3.85e+04 0 0 0
26285
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
26286
bytes total: 1.73e+08 3.82e+07 1.11e+08 0.00e+00 0.00e+00 0.00e+00
26287
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
26288
Max memory consumed for GA by this process: 187720 bytes
26289
MA_summarize_allocated_blocks: starting scan ...
26290
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
26291
MA usage statistics:
26293
allocation statistics:
26296
current number of blocks 0 0
26297
maximum number of blocks 23 48
26298
current total bytes 0 0
26299
maximum total bytes 3033912 22510616
26300
maximum total K-bytes 3034 22511
26301
maximum total M-bytes 4 23
26304
NWChem Input Module
26305
-------------------
26313
Please cite the following reference when publishing
26314
results obtained with NWChem:
26316
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
26317
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
26318
E. Apra, T.L. Windus, W.A. de Jong
26319
"NWChem: a comprehensive and scalable open-source
26320
solution for large scale molecular simulations"
26321
Comput. Phys. Commun. 181, 1477 (2010)
26322
doi:10.1016/j.cpc.2010.04.018
26324
AUTHORS & CONTRIBUTORS
26325
----------------------
26326
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
26327
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
26328
J. Hammond, J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, K. Lopata,
26329
J. Mullin, P. Nichols, R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison,
26330
M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
26331
B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu,
26332
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
26333
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols,
26334
K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski,
26335
T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening,
26336
M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi,
26337
R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu,
26338
L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor,
26339
G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
26341
Total times cpu: 432.4s wall: 434.4s