1
All connections between all procs tested: SUCCESS
2
argument 1 = nwxc_nwdft_3he.nw
6
============================== echo of input deck ==============================
7
# $Id: nwxc_nwdft_3he.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.
17
# Uncontracted the 2 outer S-functions from the core shell.
57
cam 0.5 cam_alpha 0.0 cam_beta 1.0
67
cam 0.33 cam_alpha 0.19 cam_beta 0.46
77
cam 0.3 cam_alpha 0.5 cam_beta 0.5
201
xc xwpbe 1.00 hfexch 1.00
202
cam 0.3 cam_alpha 0.00 cam_beta 1.00
219
# Hartree-Fock exchange + VNW_X correlation
269
# Hartree-Fock exchange + LDA(PW91) correlation
279
# Hartree-Fock exchange + GGA correlation
386
# Hartree-Fock exchange + meta-GGA correlation
420
# GGA exchange + GGA correlation
430
# GGA exchange-correlation
555
================================================================================
562
Northwest Computational Chemistry Package (NWChem) 6.1.1
563
--------------------------------------------------------
566
Environmental Molecular Sciences Laboratory
567
Pacific Northwest National Laboratory
570
Copyright (c) 1994-2012
571
Pacific Northwest National Laboratory
572
Battelle Memorial Institute
574
NWChem is an open-source computational chemistry package
575
distributed under the terms of the
576
Educational Community License (ECL) 2.0
577
A copy of the license is included with this distribution
578
in the LICENSE.TXT file
583
This software and its documentation were developed at the
584
EMSL at Pacific Northwest National Laboratory, a multiprogram
585
national laboratory, operated for the U.S. Department of Energy
586
by Battelle under Contract Number DE-AC05-76RL01830. Support
587
for this work was provided by the Department of Energy Office
588
of Biological and Environmental Research, Office of Basic
589
Energy Sciences, and the Office of Advanced Scientific Computing.
596
program = /home/d3y133/nwchem-dev/nwchem-ref/QA/../bin/LINUX64/nwchem
597
date = Fri Mar 15 14:39:27 2013
599
compiled = Fri_Mar_15_14:38:05_2013
600
source = /home/d3y133/nwchem-dev/nwchem-ref
601
nwchem branch = Development
602
nwchem revision = 23625
604
input = nwxc_nwdft_3he.nw
606
data base = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.db
616
heap = 13107201 doubles = 100.0 Mbytes
617
stack = 13107201 doubles = 100.0 Mbytes
618
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
619
total = 52428802 doubles = 400.0 Mbytes
624
Directory information
625
---------------------
627
0 permanent = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir
628
0 scratch = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir
638
Scaling coordinates for geometry "geometry" by 1.889725989
639
(inverse scale = 0.529177249)
643
Geometry "geometry" -> ""
644
-------------------------
646
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
649
---- ---------------- ---------- -------------- -------------- --------------
650
1 He 2.0000 0.00000000 0.00000000 0.00000000
658
Effective nuclear repulsion energy (a.u.) 0.0000000000
660
Nuclear Dipole moment (a.u.)
661
----------------------------
663
---------------- ---------------- ----------------
664
0.0000000000 0.0000000000 0.0000000000
671
He 0.00000000 0.00000000 0.00000000
673
library name resolved from: environment
674
library file name is: </home/d3y133/nwchem-dev/nwchem-ref/QA/../src/basis/libraries/>
676
Basis "ao basis" -> "" (cartesian)
680
Exponent Coefficients
681
-------------- ---------------------------------------------------------
682
1 S 2.21388030E+02 0.002749
683
1 S 3.32619660E+01 0.020866
684
1 S 7.56165490E+00 0.097059
686
2 S 2.08559900E+00 0.280729
688
3 S 6.14339200E-01 0.474222
690
4 S 1.82921200E-01 1.000000
694
Summary of "ao basis" -> "" (cartesian)
695
------------------------------------------------------------------------------
696
Tag Description Shells Functions and Types
697
---------------- ------------------------------ ------ ---------------------
698
He user specified 4 4 4s
706
Caching 1-el integrals
710
SCF calculation type: DFT
711
Wavefunction type: spin polarized.
718
Use of symmetry is: off; symmetry adaption is: off
719
Maximum number of iterations: 30
720
AO basis - number of functions: 4
722
Convergence on energy requested: 1.00D-06
723
Convergence on density requested: 1.00D-05
724
Convergence on gradient requested: 5.00D-04
728
Slater Exchange Functional 1.000 local
732
Grid used for XC integration: medium
733
Radial quadrature: Mura-Knowles
734
Angular quadrature: Lebedev.
735
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
736
--- ---------- --------- --------- ---------
739
Number of quadrature shells: 49
740
Spatial weights used: Erf1
742
Convergence Information
743
-----------------------
744
Convergence aids based upon iterative change in
745
total energy or number of iterations.
746
Levelshifting, if invoked, occurs when the
747
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
748
DIIS, if invoked, will attempt to extrapolate
749
using up to (NFOCK): 10 stored Fock matrices.
751
Damping( 0%) Levelshifting(0.5) DIIS
752
--------------- ------------------- ---------------
753
dE on: start ASAP start
754
dE off: 2 iters 30 iters 30 iters
757
Screening Tolerance Information
758
-------------------------------
759
Density screening/tol_rho: 1.00D-10
760
AO Gaussian exp screening on grid/accAOfunc: 14
761
CD Gaussian exp screening on grid/accCDfunc: 20
762
XC Gaussian exp screening on grid/accXCfunc: 20
763
Schwarz screening/accCoul: 1.00D-08
766
Superposition of Atomic Density Guess
767
-------------------------------------
769
Sum of atomic energies: -2.86104912
771
Non-variational initial energy
772
------------------------------
774
Total energy = -2.861049
775
1-e energy = -3.886256
776
2-e energy = 1.025207
780
Time after variat. SCF: 0.1
781
Time prior to 1st pass: 0.1
783
#quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0%
786
Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0
787
Record size in doubles = 65536 No. of integs per rec = 43688
788
Max. records in memory = 2 Max. records in file = 10512
789
No. of bits per label = 8 No. of bits per value = 64
792
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
793
Record size in doubles = 12289 No. of grid_pts per rec = 3070
794
Max. records in memory = 9 Max. recs in file = 56063
797
Memory utilization after 1st SCF pass:
798
Heap Space remaining (MW): 12.86 12864872
799
Stack Space remaining (MW): 13.11 13107061
801
convergence iter energy DeltaE RMS-Dens Diis-err time
802
---------------- ----- ----------------- --------- --------- --------- ------
803
d= 0,ls=0.0,diis 1 -1.8494861879 -1.85D+00 1.91D-01 1.54D-01 0.1
806
d= 0,ls=0.0,diis 2 -1.8731369782 -2.37D-02 9.92D-03 5.54D-04 0.1
808
d= 0,ls=0.0,diis 3 -1.8732211450 -8.42D-05 2.62D-05 1.44D-08 0.2
810
d= 0,ls=0.0,diis 4 -1.8732211463 -1.31D-09 2.40D-06 2.87D-11 0.2
814
Total DFT energy = -1.873221146267
815
One electron energy = -2.420074536268
816
Coulomb energy = 1.313321363399
817
Exchange-Corr. energy = -0.766467973398
818
Nuclear repulsion energy = 0.000000000000
820
Numeric. integr. density = 1.999999207666
822
Total iterative time = 0.1s
826
DFT Final Alpha Molecular Orbital Analysis
827
------------------------------------------
829
Vector 1 Occ=1.000000D+00 E=-1.003384D+00
830
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.5D-01
831
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
832
----- ------------ --------------- ----- ------------ ---------------
833
3 0.505329 1 He s 2 0.360131 1 He s
836
Vector 2 Occ=1.000000D+00 E= 1.879941D-01
837
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
838
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
839
----- ------------ --------------- ----- ------------ ---------------
840
4 1.481603 1 He s 3 -0.962691 1 He s
842
Vector 3 Occ=0.000000D+00 E= 2.533853D+00
843
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
844
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
845
----- ------------ --------------- ----- ------------ ---------------
846
3 2.270816 1 He s 2 -1.566928 1 He s
849
Vector 4 Occ=0.000000D+00 E= 1.618391D+01
850
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
851
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
852
----- ------------ --------------- ----- ------------ ---------------
853
2 1.969378 1 He s 1 -1.563924 1 He s
854
3 -1.200340 1 He s 4 0.393058 1 He s
857
DFT Final Beta Molecular Orbital Analysis
858
-----------------------------------------
860
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
861
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
862
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
863
----- ------------ --------------- ----- ------------ ---------------
864
3 0.534436 1 He s 2 0.393903 1 He s
866
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
867
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
868
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
869
----- ------------ --------------- ----- ------------ ---------------
870
4 1.425783 1 He s 3 -0.779137 1 He s
873
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
874
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
875
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
876
----- ------------ --------------- ----- ------------ ---------------
877
3 2.326776 1 He s 2 -1.542767 1 He s
880
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
881
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
882
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
883
----- ------------ --------------- ----- ------------ ---------------
884
2 1.976638 1 He s 1 -1.563709 1 He s
885
3 -1.213669 1 He s 4 0.400374 1 He s
888
alpha - beta orbital overlaps
889
-----------------------------
894
overlap 0.997 0.995 0.998 1.000
896
--------------------------
897
Expectation value of S2:
898
--------------------------
899
<S2> = 2.0000 (Exact = 2.0000)
902
Parallel integral file used 1 records with 0 large values
905
Task times cpu: 0.1s wall: 0.2s
917
Caching 1-el integrals
921
SCF calculation type: DFT
922
Wavefunction type: spin polarized.
929
Use of symmetry is: off; symmetry adaption is: off
930
Maximum number of iterations: 30
931
AO basis - number of functions: 4
933
Convergence on energy requested: 1.00D-06
934
Convergence on density requested: 1.00D-05
935
Convergence on gradient requested: 5.00D-04
939
Becke 1988 Exchange Functional 1.000
943
Grid used for XC integration: medium
944
Radial quadrature: Mura-Knowles
945
Angular quadrature: Lebedev.
946
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
947
--- ---------- --------- --------- ---------
950
Number of quadrature shells: 49
951
Spatial weights used: Erf1
953
Convergence Information
954
-----------------------
955
Convergence aids based upon iterative change in
956
total energy or number of iterations.
957
Levelshifting, if invoked, occurs when the
958
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
959
DIIS, if invoked, will attempt to extrapolate
960
using up to (NFOCK): 10 stored Fock matrices.
962
Damping( 0%) Levelshifting(0.5) DIIS
963
--------------- ------------------- ---------------
964
dE on: start ASAP start
965
dE off: 2 iters 30 iters 30 iters
968
Screening Tolerance Information
969
-------------------------------
970
Density screening/tol_rho: 1.00D-10
971
AO Gaussian exp screening on grid/accAOfunc: 14
972
CD Gaussian exp screening on grid/accCDfunc: 20
973
XC Gaussian exp screening on grid/accXCfunc: 20
974
Schwarz screening/accCoul: 1.00D-08
977
Superposition of Atomic Density Guess
978
-------------------------------------
980
Sum of atomic energies: -2.86104912
982
Non-variational initial energy
983
------------------------------
985
Total energy = -2.861049
986
1-e energy = -3.886256
987
2-e energy = 1.025207
991
Time after variat. SCF: 0.2
992
Time prior to 1st pass: 0.2
994
#quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0%
997
Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0
998
Record size in doubles = 65536 No. of integs per rec = 43688
999
Max. records in memory = 2 Max. records in file = 10512
1000
No. of bits per label = 8 No. of bits per value = 64
1003
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
1004
Record size in doubles = 12289 No. of grid_pts per rec = 3070
1005
Max. records in memory = 9 Max. recs in file = 56063
1008
Memory utilization after 1st SCF pass:
1009
Heap Space remaining (MW): 12.86 12864872
1010
Stack Space remaining (MW): 13.11 13107061
1012
convergence iter energy DeltaE RMS-Dens Diis-err time
1013
---------------- ----- ----------------- --------- --------- --------- ------
1014
d= 0,ls=0.0,diis 1 -1.9462554752 -1.95D+00 2.02D-01 2.26D-01 0.3
1017
d= 0,ls=0.0,diis 2 -1.9782757075 -3.20D-02 9.76D-03 6.18D-04 0.3
1019
d= 0,ls=0.0,diis 3 -1.9783645160 -8.88D-05 2.08D-05 3.40D-08 0.4
1021
d= 0,ls=0.0,diis 4 -1.9783645197 -3.72D-09 4.32D-06 6.31D-11 0.4
1025
Total DFT energy = -1.978364519713
1026
One electron energy = -2.421569679843
1027
Coulomb energy = 1.325106594665
1028
Exchange-Corr. energy = -0.881901434535
1029
Nuclear repulsion energy = 0.000000000000
1031
Numeric. integr. density = 1.999999209991
1033
Total iterative time = 0.2s
1037
DFT Final Alpha Molecular Orbital Analysis
1038
------------------------------------------
1040
Vector 1 Occ=1.000000D+00 E=-1.055731D+00
1041
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01
1042
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1043
----- ------------ --------------- ----- ------------ ---------------
1044
3 0.494106 1 He s 2 0.378460 1 He s
1046
Vector 2 Occ=1.000000D+00 E= 1.611834D-01
1047
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
1048
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1049
----- ------------ --------------- ----- ------------ ---------------
1050
4 1.480881 1 He s 3 -0.946065 1 He s
1052
Vector 3 Occ=0.000000D+00 E= 2.500700D+00
1053
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
1054
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1055
----- ------------ --------------- ----- ------------ ---------------
1056
3 2.275878 1 He s 2 -1.551603 1 He s
1059
Vector 4 Occ=0.000000D+00 E= 1.600353D+01
1060
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
1061
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1062
----- ------------ --------------- ----- ------------ ---------------
1063
2 1.978233 1 He s 1 -1.562981 1 He s
1064
3 -1.208616 1 He s 4 0.395649 1 He s
1067
DFT Final Beta Molecular Orbital Analysis
1068
-----------------------------------------
1070
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
1071
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
1072
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1073
----- ------------ --------------- ----- ------------ ---------------
1074
3 0.534436 1 He s 2 0.393903 1 He s
1076
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
1077
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
1078
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1079
----- ------------ --------------- ----- ------------ ---------------
1080
4 1.425783 1 He s 3 -0.779137 1 He s
1083
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
1084
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
1085
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1086
----- ------------ --------------- ----- ------------ ---------------
1087
3 2.326776 1 He s 2 -1.542767 1 He s
1090
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
1091
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
1092
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1093
----- ------------ --------------- ----- ------------ ---------------
1094
2 1.976638 1 He s 1 -1.563709 1 He s
1095
3 -1.213669 1 He s 4 0.400374 1 He s
1098
alpha - beta orbital overlaps
1099
-----------------------------
1104
overlap 0.999 0.997 0.998 1.000
1106
--------------------------
1107
Expectation value of S2:
1108
--------------------------
1109
<S2> = 2.0000 (Exact = 2.0000)
1112
Parallel integral file used 1 records with 0 large values
1115
Task times cpu: 0.2s wall: 0.3s
1122
xc_inp: hfexch multiplicative factor not found.
1128
int_init: cando_txs set to always be F
1129
Caching 1-el integrals
1133
SCF calculation type: DFT
1134
Wavefunction type: spin polarized.
1136
No. of electrons : 2
1140
Spin multiplicity: 3
1141
Use of symmetry is: off; symmetry adaption is: off
1142
Maximum number of iterations: 30
1143
This is a Direct SCF calculation.
1144
AO basis - number of functions: 4
1146
Convergence on energy requested: 1.00D-06
1147
Convergence on density requested: 1.00D-05
1148
Convergence on gradient requested: 5.00D-04
1152
Hartree-Fock (Exact) Exchange 1.000
1153
LC-BNL 2007 Exchange Functional 1.000 local
1155
Range-Separation Parameters
1156
---------------------------
1164
Grid used for XC integration: medium
1165
Radial quadrature: Mura-Knowles
1166
Angular quadrature: Lebedev.
1167
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
1168
--- ---------- --------- --------- ---------
1171
Number of quadrature shells: 49
1172
Spatial weights used: Erf1
1174
Convergence Information
1175
-----------------------
1176
Convergence aids based upon iterative change in
1177
total energy or number of iterations.
1178
Levelshifting, if invoked, occurs when the
1179
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
1180
DIIS, if invoked, will attempt to extrapolate
1181
using up to (NFOCK): 10 stored Fock matrices.
1183
Damping( 0%) Levelshifting(0.5) DIIS
1184
--------------- ------------------- ---------------
1185
dE on: start ASAP start
1186
dE off: 2 iters 30 iters 30 iters
1189
Screening Tolerance Information
1190
-------------------------------
1191
Density screening/tol_rho: 1.00D-10
1192
AO Gaussian exp screening on grid/accAOfunc: 14
1193
CD Gaussian exp screening on grid/accCDfunc: 20
1194
XC Gaussian exp screening on grid/accXCfunc: 20
1195
Schwarz screening/accCoul: 1.00D-08
1198
Superposition of Atomic Density Guess
1199
-------------------------------------
1201
Sum of atomic energies: -2.86104912
1203
Non-variational initial energy
1204
------------------------------
1206
Total energy = -2.861049
1207
1-e energy = -3.886256
1208
2-e energy = 1.025207
1212
Time after variat. SCF: 0.4
1213
Time prior to 1st pass: 0.4
1215
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
1216
Record size in doubles = 12289 No. of grid_pts per rec = 3070
1217
Max. records in memory = 9 Max. recs in file = 56063
1220
Memory utilization after 1st SCF pass:
1221
Heap Space remaining (MW): 13.00 12996173
1222
Stack Space remaining (MW): 13.11 13107061
1224
convergence iter energy DeltaE RMS-Dens Diis-err time
1225
---------------- ----- ----------------- --------- --------- --------- ------
1226
d= 0,ls=0.0,diis 1 -1.8958042830 -1.90D+00 1.69D-01 1.59D-01 0.5
1229
d= 0,ls=0.0,diis 2 -1.9202510907 -2.44D-02 1.55D-02 9.08D-04 0.6
1231
d= 0,ls=0.0,diis 3 -1.9204087639 -1.58D-04 3.38D-04 6.28D-07 0.6
1233
d= 0,ls=0.0,diis 4 -1.9204088555 -9.16D-08 4.41D-05 7.20D-09 0.6
1235
d= 0,ls=0.0,diis 5 -1.9204088568 -1.35D-09 1.22D-06 9.16D-12 0.7
1239
Total DFT energy = -1.920408856814
1240
One electron energy = -2.420550379912
1241
Coulomb energy = 1.314675734569
1242
Exchange-Corr. energy = -0.814534211471
1243
Nuclear repulsion energy = 0.000000000000
1245
Numeric. integr. density = 1.999999209085
1247
Total iterative time = 0.2s
1251
DFT Final Alpha Molecular Orbital Analysis
1252
------------------------------------------
1254
Vector 1 Occ=1.000000D+00 E=-1.268886D+00
1255
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01
1256
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1257
----- ------------ --------------- ----- ------------ ---------------
1258
3 0.523084 1 He s 2 0.363979 1 He s
1260
Vector 2 Occ=1.000000D+00 E= 4.089269D-02
1261
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
1262
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1263
----- ------------ --------------- ----- ------------ ---------------
1264
4 1.483218 1 He s 3 -0.948494 1 He s
1266
Vector 3 Occ=0.000000D+00 E= 2.738451D+00
1267
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
1268
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1269
----- ------------ --------------- ----- ------------ ---------------
1270
3 2.274373 1 He s 2 -1.569277 1 He s
1273
Vector 4 Occ=0.000000D+00 E= 1.643462D+01
1274
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
1275
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1276
----- ------------ --------------- ----- ------------ ---------------
1277
2 1.967061 1 He s 1 -1.564078 1 He s
1278
3 -1.197300 1 He s 4 0.391934 1 He s
1281
DFT Final Beta Molecular Orbital Analysis
1282
-----------------------------------------
1284
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
1285
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
1286
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1287
----- ------------ --------------- ----- ------------ ---------------
1288
3 0.534436 1 He s 2 0.393903 1 He s
1290
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
1291
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
1292
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1293
----- ------------ --------------- ----- ------------ ---------------
1294
4 1.425783 1 He s 3 -0.779137 1 He s
1297
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
1298
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
1299
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1300
----- ------------ --------------- ----- ------------ ---------------
1301
3 2.326776 1 He s 2 -1.542767 1 He s
1304
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
1305
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
1306
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1307
----- ------------ --------------- ----- ------------ ---------------
1308
2 1.976638 1 He s 1 -1.563709 1 He s
1309
3 -1.213669 1 He s 4 0.400374 1 He s
1312
alpha - beta orbital overlaps
1313
-----------------------------
1318
overlap 0.999 0.997 0.998 1.000
1320
--------------------------
1321
Expectation value of S2:
1322
--------------------------
1323
<S2> = 2.0000 (Exact = 2.0000)
1326
Task times cpu: 0.3s wall: 0.3s
1333
xc_inp: hfexch multiplicative factor not found.
1339
int_init: cando_txs set to always be F
1340
Caching 1-el integrals
1344
SCF calculation type: DFT
1345
Wavefunction type: spin polarized.
1347
No. of electrons : 2
1351
Spin multiplicity: 3
1352
Use of symmetry is: off; symmetry adaption is: off
1353
Maximum number of iterations: 30
1354
This is a Direct SCF calculation.
1355
AO basis - number of functions: 4
1357
Convergence on energy requested: 1.00D-06
1358
Convergence on density requested: 1.00D-05
1359
Convergence on gradient requested: 5.00D-04
1363
Hartree-Fock (Exact) Exchange 1.000
1364
CAM-Becke88 Exchange Functional 1.000
1366
Range-Separation Parameters
1367
---------------------------
1375
Grid used for XC integration: medium
1376
Radial quadrature: Mura-Knowles
1377
Angular quadrature: Lebedev.
1378
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
1379
--- ---------- --------- --------- ---------
1382
Number of quadrature shells: 49
1383
Spatial weights used: Erf1
1385
Convergence Information
1386
-----------------------
1387
Convergence aids based upon iterative change in
1388
total energy or number of iterations.
1389
Levelshifting, if invoked, occurs when the
1390
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
1391
DIIS, if invoked, will attempt to extrapolate
1392
using up to (NFOCK): 10 stored Fock matrices.
1394
Damping( 0%) Levelshifting(0.5) DIIS
1395
--------------- ------------------- ---------------
1396
dE on: start ASAP start
1397
dE off: 2 iters 30 iters 30 iters
1400
Screening Tolerance Information
1401
-------------------------------
1402
Density screening/tol_rho: 1.00D-10
1403
AO Gaussian exp screening on grid/accAOfunc: 14
1404
CD Gaussian exp screening on grid/accCDfunc: 20
1405
XC Gaussian exp screening on grid/accXCfunc: 20
1406
Schwarz screening/accCoul: 1.00D-08
1409
Superposition of Atomic Density Guess
1410
-------------------------------------
1412
Sum of atomic energies: -2.86104912
1414
Non-variational initial energy
1415
------------------------------
1417
Total energy = -2.861049
1418
1-e energy = -3.886256
1419
2-e energy = 1.025207
1423
Time after variat. SCF: 0.7
1424
Time prior to 1st pass: 0.7
1426
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
1427
Record size in doubles = 12289 No. of grid_pts per rec = 3070
1428
Max. records in memory = 9 Max. recs in file = 56063
1431
Memory utilization after 1st SCF pass:
1432
Heap Space remaining (MW): 13.00 12996173
1433
Stack Space remaining (MW): 13.11 13107061
1435
convergence iter energy DeltaE RMS-Dens Diis-err time
1436
---------------- ----- ----------------- --------- --------- --------- ------
1437
d= 0,ls=0.0,diis 1 -1.9324990937 -1.93D+00 1.86D-01 2.14D-01 0.8
1440
d= 0,ls=0.0,diis 2 -1.9638687247 -3.14D-02 8.85D-03 4.22D-04 0.8
1442
d= 0,ls=0.0,diis 3 -1.9639347975 -6.61D-05 4.82D-05 5.11D-08 0.9
1444
d= 0,ls=0.0,diis 4 -1.9639348002 -2.69D-09 4.00D-06 1.18D-10 0.9
1448
Total DFT energy = -1.963934800219
1449
One electron energy = -2.421939254750
1450
Coulomb energy = 1.324629952840
1451
Exchange-Corr. energy = -0.866625498308
1452
Nuclear repulsion energy = 0.000000000000
1454
Numeric. integr. density = 1.999999211367
1456
Total iterative time = 0.2s
1460
DFT Final Alpha Molecular Orbital Analysis
1461
------------------------------------------
1463
Vector 1 Occ=1.000000D+00 E=-1.224272D+00
1464
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01
1465
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1466
----- ------------ --------------- ----- ------------ ---------------
1467
3 0.508426 1 He s 2 0.379398 1 He s
1469
Vector 2 Occ=1.000000D+00 E= 8.233129D-02
1470
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
1471
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1472
----- ------------ --------------- ----- ------------ ---------------
1473
4 1.481461 1 He s 3 -0.936327 1 He s
1475
Vector 3 Occ=0.000000D+00 E= 2.640841D+00
1476
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01
1477
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1478
----- ------------ --------------- ----- ------------ ---------------
1479
3 2.280538 1 He s 2 -1.559162 1 He s
1482
Vector 4 Occ=0.000000D+00 E= 1.630064D+01
1483
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
1484
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1485
----- ------------ --------------- ----- ------------ ---------------
1486
2 1.972202 1 He s 1 -1.563480 1 He s
1487
3 -1.201455 1 He s 4 0.393213 1 He s
1490
DFT Final Beta Molecular Orbital Analysis
1491
-----------------------------------------
1493
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
1494
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
1495
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1496
----- ------------ --------------- ----- ------------ ---------------
1497
3 0.534436 1 He s 2 0.393903 1 He s
1499
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
1500
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
1501
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1502
----- ------------ --------------- ----- ------------ ---------------
1503
4 1.425783 1 He s 3 -0.779137 1 He s
1506
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
1507
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
1508
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1509
----- ------------ --------------- ----- ------------ ---------------
1510
3 2.326776 1 He s 2 -1.542767 1 He s
1513
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
1514
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
1515
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1516
----- ------------ --------------- ----- ------------ ---------------
1517
2 1.976638 1 He s 1 -1.563709 1 He s
1518
3 -1.213669 1 He s 4 0.400374 1 He s
1521
alpha - beta orbital overlaps
1522
-----------------------------
1527
overlap 0.999 0.998 0.998 1.000
1529
--------------------------
1530
Expectation value of S2:
1531
--------------------------
1532
<S2> = 2.0000 (Exact = 2.0000)
1535
Task times cpu: 0.2s wall: 0.3s
1542
xc_inp: hfexch multiplicative factor not found.
1548
int_init: cando_txs set to always be F
1549
Caching 1-el integrals
1553
SCF calculation type: DFT
1554
Wavefunction type: spin polarized.
1556
No. of electrons : 2
1560
Spin multiplicity: 3
1561
Use of symmetry is: off; symmetry adaption is: off
1562
Maximum number of iterations: 30
1563
This is a Direct SCF calculation.
1564
AO basis - number of functions: 4
1566
Convergence on energy requested: 1.00D-06
1567
Convergence on density requested: 1.00D-05
1568
Convergence on gradient requested: 5.00D-04
1572
Hartree-Fock (Exact) Exchange 1.000
1573
CAM-LSD Exchange Functional 1.000 local
1575
Range-Separation Parameters
1576
---------------------------
1584
Grid used for XC integration: medium
1585
Radial quadrature: Mura-Knowles
1586
Angular quadrature: Lebedev.
1587
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
1588
--- ---------- --------- --------- ---------
1591
Number of quadrature shells: 49
1592
Spatial weights used: Erf1
1594
Convergence Information
1595
-----------------------
1596
Convergence aids based upon iterative change in
1597
total energy or number of iterations.
1598
Levelshifting, if invoked, occurs when the
1599
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
1600
DIIS, if invoked, will attempt to extrapolate
1601
using up to (NFOCK): 10 stored Fock matrices.
1603
Damping( 0%) Levelshifting(0.5) DIIS
1604
--------------- ------------------- ---------------
1605
dE on: start ASAP start
1606
dE off: 2 iters 30 iters 30 iters
1609
Screening Tolerance Information
1610
-------------------------------
1611
Density screening/tol_rho: 1.00D-10
1612
AO Gaussian exp screening on grid/accAOfunc: 14
1613
CD Gaussian exp screening on grid/accCDfunc: 20
1614
XC Gaussian exp screening on grid/accXCfunc: 20
1615
Schwarz screening/accCoul: 1.00D-08
1618
Superposition of Atomic Density Guess
1619
-------------------------------------
1621
Sum of atomic energies: -2.86104912
1623
Non-variational initial energy
1624
------------------------------
1626
Total energy = -2.861049
1627
1-e energy = -3.886256
1628
2-e energy = 1.025207
1632
Time after variat. SCF: 1.0
1633
Time prior to 1st pass: 1.0
1635
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
1636
Record size in doubles = 12289 No. of grid_pts per rec = 3070
1637
Max. records in memory = 9 Max. recs in file = 56063
1640
Memory utilization after 1st SCF pass:
1641
Heap Space remaining (MW): 13.00 12996173
1642
Stack Space remaining (MW): 13.11 13107061
1644
convergence iter energy DeltaE RMS-Dens Diis-err time
1645
---------------- ----- ----------------- --------- --------- --------- ------
1646
d= 0,ls=0.0,diis 1 -1.9101414047 -1.91D+00 1.70D-01 1.83D-01 1.0
1649
d= 0,ls=0.0,diis 2 -1.9383385139 -2.82D-02 2.08D-02 2.55D-03 1.0
1651
d= 0,ls=0.0,diis 3 -1.9387307730 -3.92D-04 7.26D-05 1.88D-08 1.1
1653
d= 0,ls=0.0,diis 4 -1.9387307766 -3.60D-09 9.69D-06 2.52D-10 1.1
1657
Total DFT energy = -1.938730776636
1658
One electron energy = -2.421434078807
1659
Coulomb energy = 1.320910142008
1660
Exchange-Corr. energy = -0.838206839836
1661
Nuclear repulsion energy = 0.000000000000
1663
Numeric. integr. density = 1.999999209421
1665
Total iterative time = 0.1s
1669
DFT Final Alpha Molecular Orbital Analysis
1670
------------------------------------------
1672
Vector 1 Occ=1.000000D+00 E=-1.358747D+00
1673
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01
1674
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1675
----- ------------ --------------- ----- ------------ ---------------
1676
3 0.521991 1 He s 2 0.381083 1 He s
1678
Vector 2 Occ=1.000000D+00 E= 4.144420D-02
1679
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
1680
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1681
----- ------------ --------------- ----- ------------ ---------------
1682
4 1.484749 1 He s 3 -0.934646 1 He s
1684
Vector 3 Occ=0.000000D+00 E= 2.763673D+00
1685
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
1686
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1687
----- ------------ --------------- ----- ------------ ---------------
1688
3 2.283973 1 He s 2 -1.572123 1 He s
1691
Vector 4 Occ=0.000000D+00 E= 1.668907D+01
1692
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
1693
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1694
----- ------------ --------------- ----- ------------ ---------------
1695
2 1.961831 1 He s 1 -1.564404 1 He s
1696
3 -1.190372 1 He s 4 0.389378 1 He s
1699
DFT Final Beta Molecular Orbital Analysis
1700
-----------------------------------------
1702
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
1703
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
1704
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1705
----- ------------ --------------- ----- ------------ ---------------
1706
3 0.534436 1 He s 2 0.393903 1 He s
1708
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
1709
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
1710
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1711
----- ------------ --------------- ----- ------------ ---------------
1712
4 1.425783 1 He s 3 -0.779137 1 He s
1715
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
1716
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
1717
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1718
----- ------------ --------------- ----- ------------ ---------------
1719
3 2.326776 1 He s 2 -1.542767 1 He s
1722
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
1723
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
1724
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1725
----- ------------ --------------- ----- ------------ ---------------
1726
2 1.976638 1 He s 1 -1.563709 1 He s
1727
3 -1.213669 1 He s 4 0.400374 1 He s
1730
alpha - beta orbital overlaps
1731
-----------------------------
1736
overlap 1.000 0.998 0.998 1.000
1738
--------------------------
1739
Expectation value of S2:
1740
--------------------------
1741
<S2> = 2.0000 (Exact = 2.0000)
1744
Task times cpu: 0.2s wall: 0.2s
1756
int_init: cando_txs set to always be F
1757
Caching 1-el integrals
1761
SCF calculation type: DFT
1762
Wavefunction type: spin polarized.
1764
No. of electrons : 2
1768
Spin multiplicity: 3
1769
Use of symmetry is: off; symmetry adaption is: off
1770
Maximum number of iterations: 30
1771
AO basis - number of functions: 4
1773
Convergence on energy requested: 1.00D-06
1774
Convergence on density requested: 1.00D-05
1775
Convergence on gradient requested: 5.00D-04
1779
PerdewBurkeErnzerhof Exchange Functional 1.000
1783
Grid used for XC integration: medium
1784
Radial quadrature: Mura-Knowles
1785
Angular quadrature: Lebedev.
1786
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
1787
--- ---------- --------- --------- ---------
1790
Number of quadrature shells: 49
1791
Spatial weights used: Erf1
1793
Convergence Information
1794
-----------------------
1795
Convergence aids based upon iterative change in
1796
total energy or number of iterations.
1797
Levelshifting, if invoked, occurs when the
1798
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
1799
DIIS, if invoked, will attempt to extrapolate
1800
using up to (NFOCK): 10 stored Fock matrices.
1802
Damping( 0%) Levelshifting(0.5) DIIS
1803
--------------- ------------------- ---------------
1804
dE on: start ASAP start
1805
dE off: 2 iters 30 iters 30 iters
1808
Screening Tolerance Information
1809
-------------------------------
1810
Density screening/tol_rho: 1.00D-10
1811
AO Gaussian exp screening on grid/accAOfunc: 14
1812
CD Gaussian exp screening on grid/accCDfunc: 20
1813
XC Gaussian exp screening on grid/accXCfunc: 20
1814
Schwarz screening/accCoul: 1.00D-08
1817
Superposition of Atomic Density Guess
1818
-------------------------------------
1820
Sum of atomic energies: -2.86104912
1822
Non-variational initial energy
1823
------------------------------
1825
Total energy = -2.861049
1826
1-e energy = -3.886256
1827
2-e energy = 1.025207
1831
Time after variat. SCF: 1.1
1832
Time prior to 1st pass: 1.1
1834
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
1835
Record size in doubles = 12289 No. of grid_pts per rec = 3070
1836
Max. records in memory = 9 Max. recs in file = 56063
1839
Memory utilization after 1st SCF pass:
1840
Heap Space remaining (MW): 13.00 12996173
1841
Stack Space remaining (MW): 13.11 13107061
1843
convergence iter energy DeltaE RMS-Dens Diis-err time
1844
---------------- ----- ----------------- --------- --------- --------- ------
1845
d= 0,ls=0.0,diis 1 -1.9380301365 -1.94D+00 2.02D-01 2.24D-01 1.2
1848
d= 0,ls=0.0,diis 2 -1.9696803272 -3.17D-02 1.01D-02 6.83D-04 1.2
1850
d= 0,ls=0.0,diis 3 -1.9697802906 -1.00D-04 4.74D-05 6.58D-08 1.3
1852
d= 0,ls=0.0,diis 4 -1.9697802961 -5.46D-09 4.80D-06 1.11D-10 1.3
1856
Total DFT energy = -1.969780296093
1857
One electron energy = -2.421632084386
1858
Coulomb energy = 1.324606731392
1859
Exchange-Corr. energy = -0.872754943099
1860
Nuclear repulsion energy = 0.000000000000
1862
Numeric. integr. density = 1.999999210421
1864
Total iterative time = 0.2s
1868
DFT Final Alpha Molecular Orbital Analysis
1869
------------------------------------------
1871
Vector 1 Occ=1.000000D+00 E=-1.052250D+00
1872
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01
1873
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1874
----- ------------ --------------- ----- ------------ ---------------
1875
3 0.495409 1 He s 2 0.376535 1 He s
1877
Vector 2 Occ=1.000000D+00 E= 1.641427D-01
1878
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
1879
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1880
----- ------------ --------------- ----- ------------ ---------------
1881
4 1.480389 1 He s 3 -0.945992 1 He s
1883
Vector 3 Occ=0.000000D+00 E= 2.499316D+00
1884
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
1885
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1886
----- ------------ --------------- ----- ------------ ---------------
1887
3 2.275984 1 He s 2 -1.552593 1 He s
1890
Vector 4 Occ=0.000000D+00 E= 1.601502D+01
1891
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
1892
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1893
----- ------------ --------------- ----- ------------ ---------------
1894
2 1.977769 1 He s 1 -1.563007 1 He s
1895
3 -1.207940 1 He s 4 0.395436 1 He s
1898
DFT Final Beta Molecular Orbital Analysis
1899
-----------------------------------------
1901
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
1902
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
1903
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1904
----- ------------ --------------- ----- ------------ ---------------
1905
3 0.534436 1 He s 2 0.393903 1 He s
1907
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
1908
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
1909
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1910
----- ------------ --------------- ----- ------------ ---------------
1911
4 1.425783 1 He s 3 -0.779137 1 He s
1914
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
1915
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
1916
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1917
----- ------------ --------------- ----- ------------ ---------------
1918
3 2.326776 1 He s 2 -1.542767 1 He s
1921
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
1922
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
1923
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1924
----- ------------ --------------- ----- ------------ ---------------
1925
2 1.976638 1 He s 1 -1.563709 1 He s
1926
3 -1.213669 1 He s 4 0.400374 1 He s
1929
alpha - beta orbital overlaps
1930
-----------------------------
1935
overlap 0.998 0.997 0.998 1.000
1937
--------------------------
1938
Expectation value of S2:
1939
--------------------------
1940
<S2> = 2.0000 (Exact = 2.0000)
1943
Task times cpu: 0.2s wall: 0.2s
1955
int_init: cando_txs set to always be F
1956
Caching 1-el integrals
1960
SCF calculation type: DFT
1961
Wavefunction type: spin polarized.
1963
No. of electrons : 2
1967
Spin multiplicity: 3
1968
Use of symmetry is: off; symmetry adaption is: off
1969
Maximum number of iterations: 30
1970
AO basis - number of functions: 4
1972
Convergence on energy requested: 1.00D-06
1973
Convergence on density requested: 1.00D-05
1974
Convergence on gradient requested: 5.00D-04
1978
RevPBE Exchange Functional 1.000
1982
Grid used for XC integration: medium
1983
Radial quadrature: Mura-Knowles
1984
Angular quadrature: Lebedev.
1985
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
1986
--- ---------- --------- --------- ---------
1989
Number of quadrature shells: 49
1990
Spatial weights used: Erf1
1992
Convergence Information
1993
-----------------------
1994
Convergence aids based upon iterative change in
1995
total energy or number of iterations.
1996
Levelshifting, if invoked, occurs when the
1997
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
1998
DIIS, if invoked, will attempt to extrapolate
1999
using up to (NFOCK): 10 stored Fock matrices.
2001
Damping( 0%) Levelshifting(0.5) DIIS
2002
--------------- ------------------- ---------------
2003
dE on: start ASAP start
2004
dE off: 2 iters 30 iters 30 iters
2007
Screening Tolerance Information
2008
-------------------------------
2009
Density screening/tol_rho: 1.00D-10
2010
AO Gaussian exp screening on grid/accAOfunc: 14
2011
CD Gaussian exp screening on grid/accCDfunc: 20
2012
XC Gaussian exp screening on grid/accXCfunc: 20
2013
Schwarz screening/accCoul: 1.00D-08
2016
Superposition of Atomic Density Guess
2017
-------------------------------------
2019
Sum of atomic energies: -2.86104912
2021
Non-variational initial energy
2022
------------------------------
2024
Total energy = -2.861049
2025
1-e energy = -3.886256
2026
2-e energy = 1.025207
2030
Time after variat. SCF: 1.3
2031
Time prior to 1st pass: 1.3
2033
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
2034
Record size in doubles = 12289 No. of grid_pts per rec = 3070
2035
Max. records in memory = 9 Max. recs in file = 56063
2038
Memory utilization after 1st SCF pass:
2039
Heap Space remaining (MW): 13.00 12996173
2040
Stack Space remaining (MW): 13.11 13107061
2042
convergence iter energy DeltaE RMS-Dens Diis-err time
2043
---------------- ----- ----------------- --------- --------- --------- ------
2044
d= 0,ls=0.0,diis 1 -1.9475495360 -1.95D+00 2.00D-01 2.30D-01 1.4
2047
d= 0,ls=0.0,diis 2 -1.9802257589 -3.27D-02 9.17D-03 5.44D-04 1.5
2049
d= 0,ls=0.0,diis 3 -1.9803039108 -7.82D-05 2.46D-05 4.32D-08 1.5
2051
d= 0,ls=0.0,diis 4 -1.9803039160 -5.23D-09 4.75D-06 7.85D-11 1.5
2055
Total DFT energy = -1.980303916027
2056
One electron energy = -2.421424509452
2057
Coulomb energy = 1.325855480202
2058
Exchange-Corr. energy = -0.884734886777
2059
Nuclear repulsion energy = 0.000000000000
2061
Numeric. integr. density = 1.999999209169
2063
Total iterative time = 0.2s
2067
DFT Final Alpha Molecular Orbital Analysis
2068
------------------------------------------
2070
Vector 1 Occ=1.000000D+00 E=-1.053168D+00
2071
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01
2072
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2073
----- ------------ --------------- ----- ------------ ---------------
2074
3 0.490819 1 He s 2 0.381592 1 He s
2076
Vector 2 Occ=1.000000D+00 E= 1.608223D-01
2077
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
2078
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2079
----- ------------ --------------- ----- ------------ ---------------
2080
4 1.481629 1 He s 3 -0.946984 1 He s
2082
Vector 3 Occ=0.000000D+00 E= 2.507326D+00
2083
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
2084
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2085
----- ------------ --------------- ----- ------------ ---------------
2086
3 2.276058 1 He s 2 -1.550754 1 He s
2089
Vector 4 Occ=0.000000D+00 E= 1.600846D+01
2090
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
2091
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2092
----- ------------ --------------- ----- ------------ ---------------
2093
2 1.978369 1 He s 1 -1.562984 1 He s
2094
3 -1.208897 1 He s 4 0.395688 1 He s
2097
DFT Final Beta Molecular Orbital Analysis
2098
-----------------------------------------
2100
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
2101
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
2102
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2103
----- ------------ --------------- ----- ------------ ---------------
2104
3 0.534436 1 He s 2 0.393903 1 He s
2106
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
2107
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
2108
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2109
----- ------------ --------------- ----- ------------ ---------------
2110
4 1.425783 1 He s 3 -0.779137 1 He s
2113
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
2114
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
2115
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2116
----- ------------ --------------- ----- ------------ ---------------
2117
3 2.326776 1 He s 2 -1.542767 1 He s
2120
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
2121
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
2122
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2123
----- ------------ --------------- ----- ------------ ---------------
2124
2 1.976638 1 He s 1 -1.563709 1 He s
2125
3 -1.213669 1 He s 4 0.400374 1 He s
2128
alpha - beta orbital overlaps
2129
-----------------------------
2134
overlap 0.999 0.997 0.998 1.000
2136
--------------------------
2137
Expectation value of S2:
2138
--------------------------
2139
<S2> = 2.0000 (Exact = 2.0000)
2142
Task times cpu: 0.2s wall: 0.2s
2154
int_init: cando_txs set to always be F
2155
Caching 1-el integrals
2159
SCF calculation type: DFT
2160
Wavefunction type: spin polarized.
2162
No. of electrons : 2
2166
Spin multiplicity: 3
2167
Use of symmetry is: off; symmetry adaption is: off
2168
Maximum number of iterations: 30
2169
AO basis - number of functions: 4
2171
Convergence on energy requested: 1.00D-06
2172
Convergence on density requested: 1.00D-05
2173
Convergence on gradient requested: 5.00D-04
2177
RPBE Exchange Functional 1.000
2181
Grid used for XC integration: medium
2182
Radial quadrature: Mura-Knowles
2183
Angular quadrature: Lebedev.
2184
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
2185
--- ---------- --------- --------- ---------
2188
Number of quadrature shells: 49
2189
Spatial weights used: Erf1
2191
Convergence Information
2192
-----------------------
2193
Convergence aids based upon iterative change in
2194
total energy or number of iterations.
2195
Levelshifting, if invoked, occurs when the
2196
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
2197
DIIS, if invoked, will attempt to extrapolate
2198
using up to (NFOCK): 10 stored Fock matrices.
2200
Damping( 0%) Levelshifting(0.5) DIIS
2201
--------------- ------------------- ---------------
2202
dE on: start ASAP start
2203
dE off: 2 iters 30 iters 30 iters
2206
Screening Tolerance Information
2207
-------------------------------
2208
Density screening/tol_rho: 1.00D-10
2209
AO Gaussian exp screening on grid/accAOfunc: 14
2210
CD Gaussian exp screening on grid/accCDfunc: 20
2211
XC Gaussian exp screening on grid/accXCfunc: 20
2212
Schwarz screening/accCoul: 1.00D-08
2215
Superposition of Atomic Density Guess
2216
-------------------------------------
2218
Sum of atomic energies: -2.86104912
2220
Non-variational initial energy
2221
------------------------------
2223
Total energy = -2.861049
2224
1-e energy = -3.886256
2225
2-e energy = 1.025207
2229
Time after variat. SCF: 1.6
2230
Time prior to 1st pass: 1.6
2232
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
2233
Record size in doubles = 12289 No. of grid_pts per rec = 3070
2234
Max. records in memory = 9 Max. recs in file = 56063
2237
Memory utilization after 1st SCF pass:
2238
Heap Space remaining (MW): 13.00 12996173
2239
Stack Space remaining (MW): 13.11 13107061
2241
convergence iter energy DeltaE RMS-Dens Diis-err time
2242
---------------- ----- ----------------- --------- --------- --------- ------
2243
d= 0,ls=0.0,diis 1 -1.9491946267 -1.95D+00 2.00D-01 2.33D-01 1.6
2246
d= 0,ls=0.0,diis 2 -1.9822725001 -3.31D-02 8.93D-03 5.19D-04 1.7
2248
d= 0,ls=0.0,diis 3 -1.9823468564 -7.44D-05 2.62D-05 4.66D-08 1.7
2250
d= 0,ls=0.0,diis 4 -1.9823468623 -5.87D-09 4.92D-06 8.66D-11 1.8
2254
Total DFT energy = -1.982346862316
2255
One electron energy = -2.421417927435
2256
Coulomb energy = 1.326353831894
2257
Exchange-Corr. energy = -0.887282766775
2258
Nuclear repulsion energy = 0.000000000000
2260
Numeric. integr. density = 1.999999209103
2262
Total iterative time = 0.2s
2266
DFT Final Alpha Molecular Orbital Analysis
2267
------------------------------------------
2269
Vector 1 Occ=1.000000D+00 E=-1.053750D+00
2270
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01
2271
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2272
----- ------------ --------------- ----- ------------ ---------------
2273
3 0.489734 1 He s 2 0.382865 1 He s
2275
Vector 2 Occ=1.000000D+00 E= 1.605118D-01
2276
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
2277
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2278
----- ------------ --------------- ----- ------------ ---------------
2279
4 1.481722 1 He s 3 -0.946614 1 He s
2281
Vector 3 Occ=0.000000D+00 E= 2.508647D+00
2282
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
2283
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2284
----- ------------ --------------- ----- ------------ ---------------
2285
3 2.276320 1 He s 2 -1.550227 1 He s
2288
Vector 4 Occ=0.000000D+00 E= 1.600595D+01
2289
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
2290
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2291
----- ------------ --------------- ----- ------------ ---------------
2292
2 1.978551 1 He s 1 -1.562971 1 He s
2293
3 -1.209133 1 He s 4 0.395757 1 He s
2296
DFT Final Beta Molecular Orbital Analysis
2297
-----------------------------------------
2299
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
2300
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
2301
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2302
----- ------------ --------------- ----- ------------ ---------------
2303
3 0.534436 1 He s 2 0.393903 1 He s
2305
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
2306
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
2307
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2308
----- ------------ --------------- ----- ------------ ---------------
2309
4 1.425783 1 He s 3 -0.779137 1 He s
2312
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
2313
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
2314
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2315
----- ------------ --------------- ----- ------------ ---------------
2316
3 2.326776 1 He s 2 -1.542767 1 He s
2319
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
2320
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
2321
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2322
----- ------------ --------------- ----- ------------ ---------------
2323
2 1.976638 1 He s 1 -1.563709 1 He s
2324
3 -1.213669 1 He s 4 0.400374 1 He s
2327
alpha - beta orbital overlaps
2328
-----------------------------
2333
overlap 0.999 0.997 0.998 1.000
2335
--------------------------
2336
Expectation value of S2:
2337
--------------------------
2338
<S2> = 2.0000 (Exact = 2.0000)
2341
Task times cpu: 0.2s wall: 0.3s
2353
int_init: cando_txs set to always be F
2354
Caching 1-el integrals
2358
SCF calculation type: DFT
2359
Wavefunction type: spin polarized.
2361
No. of electrons : 2
2365
Spin multiplicity: 3
2366
Use of symmetry is: off; symmetry adaption is: off
2367
Maximum number of iterations: 30
2368
AO basis - number of functions: 4
2370
Convergence on energy requested: 1.00D-06
2371
Convergence on density requested: 1.00D-05
2372
Convergence on gradient requested: 5.00D-04
2376
TPSS metaGGA Exchange Functional 1.000
2380
Grid used for XC integration: medium
2381
Radial quadrature: Mura-Knowles
2382
Angular quadrature: Lebedev.
2383
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
2384
--- ---------- --------- --------- ---------
2387
Number of quadrature shells: 49
2388
Spatial weights used: Erf1
2390
Convergence Information
2391
-----------------------
2392
Convergence aids based upon iterative change in
2393
total energy or number of iterations.
2394
Levelshifting, if invoked, occurs when the
2395
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
2396
DIIS, if invoked, will attempt to extrapolate
2397
using up to (NFOCK): 10 stored Fock matrices.
2399
Damping( 0%) Levelshifting(0.5) DIIS
2400
--------------- ------------------- ---------------
2401
dE on: start ASAP start
2402
dE off: 2 iters 30 iters 30 iters
2405
Screening Tolerance Information
2406
-------------------------------
2407
Density screening/tol_rho: 1.00D-10
2408
AO Gaussian exp screening on grid/accAOfunc: 14
2409
CD Gaussian exp screening on grid/accCDfunc: 20
2410
XC Gaussian exp screening on grid/accXCfunc: 20
2411
Schwarz screening/accCoul: 1.00D-08
2414
Superposition of Atomic Density Guess
2415
-------------------------------------
2417
Sum of atomic energies: -2.86104912
2419
Non-variational initial energy
2420
------------------------------
2422
Total energy = -2.861049
2423
1-e energy = -3.886256
2424
2-e energy = 1.025207
2428
Time after variat. SCF: 1.8
2429
Time prior to 1st pass: 1.8
2431
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
2432
Record size in doubles = 12289 No. of grid_pts per rec = 3070
2433
Max. records in memory = 9 Max. recs in file = 56063
2436
Memory utilization after 1st SCF pass:
2437
Heap Space remaining (MW): 13.00 12996173
2438
Stack Space remaining (MW): 13.11 13107061
2440
convergence iter energy DeltaE RMS-Dens Diis-err time
2441
---------------- ----- ----------------- --------- --------- --------- ------
2442
d= 0,ls=0.0,diis 1 -1.9505937183 -1.95D+00 1.97D-01 2.15D-01 1.9
2445
d= 0,ls=0.0,diis 2 -1.9838278661 -3.32D-02 2.96D-03 8.03D-05 2.0
2447
d= 0,ls=0.0,diis 3 -1.9838377418 -9.88D-06 6.31D-05 7.02D-08 2.0
2449
d= 0,ls=0.0,diis 4 -1.9838377507 -8.90D-09 3.24D-06 9.71D-11 2.1
2453
Total DFT energy = -1.983837750725
2454
One electron energy = -2.421541500715
2455
Coulomb energy = 1.327113017431
2456
Exchange-Corr. energy = -0.889409267441
2457
Nuclear repulsion energy = 0.000000000000
2459
Numeric. integr. density = 1.999999208915
2461
Total iterative time = 0.3s
2465
DFT Final Alpha Molecular Orbital Analysis
2466
------------------------------------------
2468
Vector 1 Occ=1.000000D+00 E=-1.087031D+00
2469
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01
2470
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2471
----- ------------ --------------- ----- ------------ ---------------
2472
3 0.487982 1 He s 2 0.393158 1 He s
2474
Vector 2 Occ=1.000000D+00 E= 1.549875D-01
2475
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
2476
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2477
----- ------------ --------------- ----- ------------ ---------------
2478
4 1.482724 1 He s 3 -0.941624 1 He s
2480
Vector 3 Occ=0.000000D+00 E= 2.538807D+00
2481
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
2482
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2483
----- ------------ --------------- ----- ------------ ---------------
2484
3 2.281809 1 He s 2 -1.556555 1 He s
2487
Vector 4 Occ=0.000000D+00 E= 1.669117D+01
2488
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
2489
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2490
----- ------------ --------------- ----- ------------ ---------------
2491
2 1.971588 1 He s 1 -1.563785 1 He s
2492
3 -1.203378 1 He s 4 0.394238 1 He s
2495
DFT Final Beta Molecular Orbital Analysis
2496
-----------------------------------------
2498
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
2499
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
2500
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2501
----- ------------ --------------- ----- ------------ ---------------
2502
3 0.534436 1 He s 2 0.393903 1 He s
2504
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
2505
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
2506
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2507
----- ------------ --------------- ----- ------------ ---------------
2508
4 1.425783 1 He s 3 -0.779137 1 He s
2511
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
2512
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
2513
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2514
----- ------------ --------------- ----- ------------ ---------------
2515
3 2.326776 1 He s 2 -1.542767 1 He s
2518
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
2519
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
2520
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2521
----- ------------ --------------- ----- ------------ ---------------
2522
2 1.976638 1 He s 1 -1.563709 1 He s
2523
3 -1.213669 1 He s 4 0.400374 1 He s
2526
alpha - beta orbital overlaps
2527
-----------------------------
2532
overlap 0.999 0.997 0.998 1.000
2534
--------------------------
2535
Expectation value of S2:
2536
--------------------------
2537
<S2> = 2.0000 (Exact = 2.0000)
2540
Task times cpu: 0.4s wall: 0.4s
2552
int_init: cando_txs set to always be F
2553
Caching 1-el integrals
2557
SCF calculation type: DFT
2558
Wavefunction type: spin polarized.
2560
No. of electrons : 2
2564
Spin multiplicity: 3
2565
Use of symmetry is: off; symmetry adaption is: off
2566
Maximum number of iterations: 30
2567
AO basis - number of functions: 4
2569
Convergence on energy requested: 1.00D-06
2570
Convergence on density requested: 1.00D-05
2571
Convergence on gradient requested: 5.00D-04
2575
M05 metaGGA Exchange Functional 1.000
2579
Grid used for XC integration: medium
2580
Radial quadrature: Mura-Knowles
2581
Angular quadrature: Lebedev.
2582
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
2583
--- ---------- --------- --------- ---------
2586
Number of quadrature shells: 49
2587
Spatial weights used: Erf1
2589
Convergence Information
2590
-----------------------
2591
Convergence aids based upon iterative change in
2592
total energy or number of iterations.
2593
Levelshifting, if invoked, occurs when the
2594
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
2595
DIIS, if invoked, will attempt to extrapolate
2596
using up to (NFOCK): 10 stored Fock matrices.
2598
Damping( 0%) Levelshifting(0.5) DIIS
2599
--------------- ------------------- ---------------
2600
dE on: start ASAP start
2601
dE off: 2 iters 30 iters 30 iters
2604
Screening Tolerance Information
2605
-------------------------------
2606
Density screening/tol_rho: 1.00D-10
2607
AO Gaussian exp screening on grid/accAOfunc: 14
2608
CD Gaussian exp screening on grid/accCDfunc: 20
2609
XC Gaussian exp screening on grid/accXCfunc: 20
2610
Schwarz screening/accCoul: 1.00D-08
2613
Superposition of Atomic Density Guess
2614
-------------------------------------
2616
Sum of atomic energies: -2.86104912
2618
Non-variational initial energy
2619
------------------------------
2621
Total energy = -2.861049
2622
1-e energy = -3.886256
2623
2-e energy = 1.025207
2627
Time after variat. SCF: 2.1
2628
Time prior to 1st pass: 2.1
2630
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
2631
Record size in doubles = 12289 No. of grid_pts per rec = 3070
2632
Max. records in memory = 9 Max. recs in file = 56063
2635
Memory utilization after 1st SCF pass:
2636
Heap Space remaining (MW): 13.00 12996173
2637
Stack Space remaining (MW): 13.11 13107061
2639
convergence iter energy DeltaE RMS-Dens Diis-err time
2640
---------------- ----- ----------------- --------- --------- --------- ------
2641
d= 0,ls=0.0,diis 1 -1.9535332480 -1.95D+00 1.79D-01 2.68D-01 2.2
2644
d= 0,ls=0.0,diis 2 -1.9828523585 -2.93D-02 7.45D-03 1.26D-02 2.3
2646
d= 0,ls=0.0,diis 3 -1.9833701791 -5.18D-04 5.86D-04 2.15D-04 2.3
2648
d= 0,ls=0.0,diis 4 -1.9833772346 -7.06D-06 2.66D-04 1.06D-06 2.4
2650
d= 0,ls=0.0,diis 5 -1.9833773246 -8.99D-08 1.24D-05 2.77D-08 2.4
2652
d= 0,ls=0.0,diis 6 -1.9833773256 -9.83D-10 6.00D-07 2.34D-12 2.5
2656
Total DFT energy = -1.983377325561
2657
One electron energy = -2.419024426821
2658
Coulomb energy = 1.320889704810
2659
Exchange-Corr. energy = -0.885242603550
2660
Nuclear repulsion energy = 0.000000000000
2662
Numeric. integr. density = 1.999999201958
2664
Total iterative time = 0.4s
2668
DFT Final Alpha Molecular Orbital Analysis
2669
------------------------------------------
2671
Vector 1 Occ=1.000000D+00 E=-1.015255D+00
2672
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01
2673
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2674
----- ------------ --------------- ----- ------------ ---------------
2675
3 0.505716 1 He s 2 0.372418 1 He s
2677
Vector 2 Occ=1.000000D+00 E= 1.632197D-01
2678
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
2679
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2680
----- ------------ --------------- ----- ------------ ---------------
2681
4 1.489536 1 He s 3 -0.961595 1 He s
2683
Vector 3 Occ=0.000000D+00 E= 2.456484D+00
2684
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.7D-01
2685
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2686
----- ------------ --------------- ----- ------------ ---------------
2687
3 2.260736 1 He s 2 -1.540446 1 He s
2690
Vector 4 Occ=0.000000D+00 E= 1.554786D+01
2691
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
2692
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2693
----- ------------ --------------- ----- ------------ ---------------
2694
2 1.988875 1 He s 1 -1.561893 1 He s
2695
3 -1.219924 1 He s 4 0.399637 1 He s
2698
DFT Final Beta Molecular Orbital Analysis
2699
-----------------------------------------
2701
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
2702
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
2703
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2704
----- ------------ --------------- ----- ------------ ---------------
2705
3 0.534436 1 He s 2 0.393903 1 He s
2707
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
2708
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
2709
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2710
----- ------------ --------------- ----- ------------ ---------------
2711
4 1.425783 1 He s 3 -0.779137 1 He s
2714
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
2715
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
2716
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2717
----- ------------ --------------- ----- ------------ ---------------
2718
3 2.326776 1 He s 2 -1.542767 1 He s
2721
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
2722
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
2723
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2724
----- ------------ --------------- ----- ------------ ---------------
2725
2 1.976638 1 He s 1 -1.563709 1 He s
2726
3 -1.213669 1 He s 4 0.400374 1 He s
2729
alpha - beta orbital overlaps
2730
-----------------------------
2735
overlap 0.999 0.997 0.998 1.000
2737
--------------------------
2738
Expectation value of S2:
2739
--------------------------
2740
<S2> = 2.0000 (Exact = 2.0000)
2743
Task times cpu: 0.4s wall: 0.4s
2755
int_init: cando_txs set to always be F
2756
Caching 1-el integrals
2760
SCF calculation type: DFT
2761
Wavefunction type: spin polarized.
2763
No. of electrons : 2
2767
Spin multiplicity: 3
2768
Use of symmetry is: off; symmetry adaption is: off
2769
Maximum number of iterations: 30
2770
AO basis - number of functions: 4
2772
Convergence on energy requested: 1.00D-06
2773
Convergence on density requested: 1.00D-05
2774
Convergence on gradient requested: 5.00D-04
2778
M05-2X metaGGA Exchange Functional 1.000
2782
Grid used for XC integration: medium
2783
Radial quadrature: Mura-Knowles
2784
Angular quadrature: Lebedev.
2785
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
2786
--- ---------- --------- --------- ---------
2789
Number of quadrature shells: 49
2790
Spatial weights used: Erf1
2792
Convergence Information
2793
-----------------------
2794
Convergence aids based upon iterative change in
2795
total energy or number of iterations.
2796
Levelshifting, if invoked, occurs when the
2797
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
2798
DIIS, if invoked, will attempt to extrapolate
2799
using up to (NFOCK): 10 stored Fock matrices.
2801
Damping( 0%) Levelshifting(0.5) DIIS
2802
--------------- ------------------- ---------------
2803
dE on: start ASAP start
2804
dE off: 2 iters 30 iters 30 iters
2807
Screening Tolerance Information
2808
-------------------------------
2809
Density screening/tol_rho: 1.00D-10
2810
AO Gaussian exp screening on grid/accAOfunc: 14
2811
CD Gaussian exp screening on grid/accCDfunc: 20
2812
XC Gaussian exp screening on grid/accXCfunc: 20
2813
Schwarz screening/accCoul: 1.00D-08
2816
Superposition of Atomic Density Guess
2817
-------------------------------------
2819
Sum of atomic energies: -2.86104912
2821
Non-variational initial energy
2822
------------------------------
2824
Total energy = -2.861049
2825
1-e energy = -3.886256
2826
2-e energy = 1.025207
2830
Time after variat. SCF: 2.5
2831
Time prior to 1st pass: 2.5
2833
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
2834
Record size in doubles = 12289 No. of grid_pts per rec = 3070
2835
Max. records in memory = 9 Max. recs in file = 56063
2838
Memory utilization after 1st SCF pass:
2839
Heap Space remaining (MW): 13.00 12996173
2840
Stack Space remaining (MW): 13.11 13107061
2842
convergence iter energy DeltaE RMS-Dens Diis-err time
2843
---------------- ----- ----------------- --------- --------- --------- ------
2844
d= 0,ls=0.0,diis 1 -1.9704600620 -1.97D+00 2.13D-01 2.89D-01 2.6
2847
d= 0,ls=0.0,diis 2 -1.9980332767 -2.76D-02 3.00D-02 1.42D-02 2.7
2849
d= 0,ls=0.0,diis 3 -1.9995511268 -1.52D-03 1.78D-03 9.77D-05 2.7
2851
d= 0,ls=0.0,diis 4 -1.9995609960 -9.87D-06 2.64D-04 2.29D-06 2.8
2853
d= 0,ls=0.0,diis 5 -1.9995610898 -9.38D-08 5.05D-05 6.02D-08 2.8
2855
d= 0,ls=0.0,diis 6 -1.9995610941 -4.26D-09 4.75D-08 6.01D-14 2.9
2859
Total DFT energy = -1.999561094061
2860
One electron energy = -2.418954502239
2861
Coulomb energy = 1.318027322772
2862
Exchange-Corr. energy = -0.898633914594
2863
Nuclear repulsion energy = 0.000000000000
2865
Numeric. integr. density = 1.999999210584
2867
Total iterative time = 0.4s
2871
DFT Final Alpha Molecular Orbital Analysis
2872
------------------------------------------
2874
Vector 1 Occ=1.000000D+00 E=-9.910842D-01
2875
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.5D-01
2876
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2877
----- ------------ --------------- ----- ------------ ---------------
2878
3 0.527809 1 He s 2 0.342993 1 He s
2880
Vector 2 Occ=1.000000D+00 E= 1.735497D-01
2881
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
2882
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2883
----- ------------ --------------- ----- ------------ ---------------
2884
4 1.480917 1 He s 3 -0.952781 1 He s
2886
Vector 3 Occ=0.000000D+00 E= 2.323784D+00
2887
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
2888
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2889
----- ------------ --------------- ----- ------------ ---------------
2890
3 2.260223 1 He s 2 -1.542974 1 He s
2893
Vector 4 Occ=0.000000D+00 E= 1.500137D+01
2894
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
2895
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2896
----- ------------ --------------- ----- ------------ ---------------
2897
2 1.991558 1 He s 1 -1.561142 1 He s
2898
3 -1.218430 1 He s 4 0.399063 1 He s
2901
DFT Final Beta Molecular Orbital Analysis
2902
-----------------------------------------
2904
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
2905
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
2906
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2907
----- ------------ --------------- ----- ------------ ---------------
2908
3 0.534436 1 He s 2 0.393903 1 He s
2910
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
2911
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
2912
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2913
----- ------------ --------------- ----- ------------ ---------------
2914
4 1.425783 1 He s 3 -0.779137 1 He s
2917
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
2918
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
2919
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2920
----- ------------ --------------- ----- ------------ ---------------
2921
3 2.326776 1 He s 2 -1.542767 1 He s
2924
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
2925
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
2926
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2927
----- ------------ --------------- ----- ------------ ---------------
2928
2 1.976638 1 He s 1 -1.563709 1 He s
2929
3 -1.213669 1 He s 4 0.400374 1 He s
2932
alpha - beta orbital overlaps
2933
-----------------------------
2938
overlap 0.998 0.996 0.998 1.000
2940
--------------------------
2941
Expectation value of S2:
2942
--------------------------
2943
<S2> = 2.0000 (Exact = 2.0000)
2946
Task times cpu: 0.4s wall: 0.4s
2958
int_init: cando_txs set to always be F
2959
Caching 1-el integrals
2963
SCF calculation type: DFT
2964
Wavefunction type: spin polarized.
2966
No. of electrons : 2
2970
Spin multiplicity: 3
2971
Use of symmetry is: off; symmetry adaption is: off
2972
Maximum number of iterations: 30
2973
AO basis - number of functions: 4
2975
Convergence on energy requested: 1.00D-06
2976
Convergence on density requested: 1.00D-05
2977
Convergence on gradient requested: 5.00D-04
2981
M06 Exchange Functional 1.000
2985
Grid used for XC integration: medium
2986
Radial quadrature: Mura-Knowles
2987
Angular quadrature: Lebedev.
2988
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
2989
--- ---------- --------- --------- ---------
2992
Number of quadrature shells: 49
2993
Spatial weights used: Erf1
2995
Convergence Information
2996
-----------------------
2997
Convergence aids based upon iterative change in
2998
total energy or number of iterations.
2999
Levelshifting, if invoked, occurs when the
3000
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
3001
DIIS, if invoked, will attempt to extrapolate
3002
using up to (NFOCK): 10 stored Fock matrices.
3004
Damping( 0%) Levelshifting(0.5) DIIS
3005
--------------- ------------------- ---------------
3006
dE on: start ASAP start
3007
dE off: 2 iters 30 iters 30 iters
3010
Screening Tolerance Information
3011
-------------------------------
3012
Density screening/tol_rho: 1.00D-10
3013
AO Gaussian exp screening on grid/accAOfunc: 14
3014
CD Gaussian exp screening on grid/accCDfunc: 20
3015
XC Gaussian exp screening on grid/accXCfunc: 20
3016
Schwarz screening/accCoul: 1.00D-08
3019
Superposition of Atomic Density Guess
3020
-------------------------------------
3022
Sum of atomic energies: -2.86104912
3024
Non-variational initial energy
3025
------------------------------
3027
Total energy = -2.861049
3028
1-e energy = -3.886256
3029
2-e energy = 1.025207
3033
Time after variat. SCF: 2.9
3034
Time prior to 1st pass: 2.9
3036
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
3037
Record size in doubles = 12289 No. of grid_pts per rec = 3070
3038
Max. records in memory = 9 Max. recs in file = 56063
3041
Memory utilization after 1st SCF pass:
3042
Heap Space remaining (MW): 13.00 12996173
3043
Stack Space remaining (MW): 13.11 13107061
3045
convergence iter energy DeltaE RMS-Dens Diis-err time
3046
---------------- ----- ----------------- --------- --------- --------- ------
3047
d= 0,ls=0.0,diis 1 -1.7145727084 -1.71D+00 1.57D-01 1.41D-01 3.0
3050
d= 0,ls=0.0,diis 2 -1.7321590064 -1.76D-02 8.18D-03 3.94D-03 3.1
3052
d= 0,ls=0.0,diis 3 -1.7323629397 -2.04D-04 1.61D-04 1.68D-05 3.1
3054
d= 0,ls=0.0,diis 4 -1.7323634623 -5.23D-07 4.36D-05 2.07D-08 3.2
3056
d= 0,ls=0.0,diis 5 -1.7323634651 -2.84D-09 4.46D-06 4.54D-10 3.2
3060
Total DFT energy = -1.732363465139
3061
One electron energy = -2.415292343838
3062
Coulomb energy = 1.301896406298
3063
Exchange-Corr. energy = -0.618967527599
3064
Nuclear repulsion energy = 0.000000000000
3066
Numeric. integr. density = 1.999999195978
3068
Total iterative time = 0.3s
3072
DFT Final Alpha Molecular Orbital Analysis
3073
------------------------------------------
3075
Vector 1 Occ=1.000000D+00 E=-8.492673D-01
3076
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.8D-01
3077
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3078
----- ------------ --------------- ----- ------------ ---------------
3079
3 0.487737 1 He s 2 0.340240 1 He s
3082
Vector 2 Occ=1.000000D+00 E= 2.569463D-01
3083
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
3084
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3085
----- ------------ --------------- ----- ------------ ---------------
3086
4 1.486538 1 He s 3 -1.010897 1 He s
3088
Vector 3 Occ=0.000000D+00 E= 2.699814D+00
3089
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.6D-01
3090
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3091
----- ------------ --------------- ----- ------------ ---------------
3092
3 2.247838 1 He s 2 -1.559220 1 He s
3095
Vector 4 Occ=0.000000D+00 E= 1.595206D+01
3096
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
3097
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3098
----- ------------ --------------- ----- ------------ ---------------
3099
2 1.979456 1 He s 1 -1.563000 1 He s
3100
3 -1.211190 1 He s 4 0.396223 1 He s
3103
DFT Final Beta Molecular Orbital Analysis
3104
-----------------------------------------
3106
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
3107
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
3108
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3109
----- ------------ --------------- ----- ------------ ---------------
3110
3 0.534436 1 He s 2 0.393903 1 He s
3112
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
3113
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
3114
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3115
----- ------------ --------------- ----- ------------ ---------------
3116
4 1.425783 1 He s 3 -0.779137 1 He s
3119
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
3120
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
3121
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3122
----- ------------ --------------- ----- ------------ ---------------
3123
3 2.326776 1 He s 2 -1.542767 1 He s
3126
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
3127
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
3128
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3129
----- ------------ --------------- ----- ------------ ---------------
3130
2 1.976638 1 He s 1 -1.563709 1 He s
3131
3 -1.213669 1 He s 4 0.400374 1 He s
3134
alpha - beta orbital overlaps
3135
-----------------------------
3140
overlap 0.994 0.991 0.997 1.000
3142
--------------------------
3143
Expectation value of S2:
3144
--------------------------
3145
<S2> = 2.0000 (Exact = 2.0000)
3148
Task times cpu: 0.4s wall: 0.4s
3160
int_init: cando_txs set to always be F
3161
Caching 1-el integrals
3165
SCF calculation type: DFT
3166
Wavefunction type: spin polarized.
3168
No. of electrons : 2
3172
Spin multiplicity: 3
3173
Use of symmetry is: off; symmetry adaption is: off
3174
Maximum number of iterations: 30
3175
AO basis - number of functions: 4
3177
Convergence on energy requested: 1.00D-06
3178
Convergence on density requested: 1.00D-05
3179
Convergence on gradient requested: 5.00D-04
3183
M06-L Exchange Functional 1.000
3187
Grid used for XC integration: medium
3188
Radial quadrature: Mura-Knowles
3189
Angular quadrature: Lebedev.
3190
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
3191
--- ---------- --------- --------- ---------
3194
Number of quadrature shells: 49
3195
Spatial weights used: Erf1
3197
Convergence Information
3198
-----------------------
3199
Convergence aids based upon iterative change in
3200
total energy or number of iterations.
3201
Levelshifting, if invoked, occurs when the
3202
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
3203
DIIS, if invoked, will attempt to extrapolate
3204
using up to (NFOCK): 10 stored Fock matrices.
3206
Damping( 0%) Levelshifting(0.5) DIIS
3207
--------------- ------------------- ---------------
3208
dE on: start ASAP start
3209
dE off: 2 iters 30 iters 30 iters
3212
Screening Tolerance Information
3213
-------------------------------
3214
Density screening/tol_rho: 1.00D-10
3215
AO Gaussian exp screening on grid/accAOfunc: 14
3216
CD Gaussian exp screening on grid/accCDfunc: 20
3217
XC Gaussian exp screening on grid/accXCfunc: 20
3218
Schwarz screening/accCoul: 1.00D-08
3221
Superposition of Atomic Density Guess
3222
-------------------------------------
3224
Sum of atomic energies: -2.86104912
3226
Non-variational initial energy
3227
------------------------------
3229
Total energy = -2.861049
3230
1-e energy = -3.886256
3231
2-e energy = 1.025207
3235
Time after variat. SCF: 3.3
3236
Time prior to 1st pass: 3.3
3238
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
3239
Record size in doubles = 12289 No. of grid_pts per rec = 3070
3240
Max. records in memory = 9 Max. recs in file = 56063
3243
Memory utilization after 1st SCF pass:
3244
Heap Space remaining (MW): 13.00 12996173
3245
Stack Space remaining (MW): 13.11 13107061
3247
convergence iter energy DeltaE RMS-Dens Diis-err time
3248
---------------- ----- ----------------- --------- --------- --------- ------
3249
d= 0,ls=0.0,diis 1 -1.9399797653 -1.94D+00 1.84D-01 2.26D-01 3.4
3252
d= 0,ls=0.0,diis 2 -1.9760564347 -3.61D-02 1.27D-02 2.86D-03 3.4
3254
d= 0,ls=0.0,diis 3 -1.9763141338 -2.58D-04 4.55D-04 2.78D-05 3.5
3256
d= 0,ls=0.0,diis 4 -1.9763152006 -1.07D-06 4.03D-05 4.75D-07 3.5
3258
d= 0,ls=0.0,diis 5 -1.9763152189 -1.84D-08 9.48D-07 1.22D-10 3.6
3262
Total DFT energy = -1.976315218949
3263
One electron energy = -2.420874026570
3264
Coulomb energy = 1.330606786716
3265
Exchange-Corr. energy = -0.886047979096
3266
Nuclear repulsion energy = 0.000000000000
3268
Numeric. integr. density = 1.999999207273
3270
Total iterative time = 0.3s
3274
DFT Final Alpha Molecular Orbital Analysis
3275
------------------------------------------
3277
Vector 1 Occ=1.000000D+00 E=-1.098848D+00
3278
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01
3279
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3280
----- ------------ --------------- ----- ------------ ---------------
3281
3 0.468363 1 He s 2 0.407812 1 He s
3283
Vector 2 Occ=1.000000D+00 E= 1.533170D-01
3284
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
3285
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3286
----- ------------ --------------- ----- ------------ ---------------
3287
4 1.483390 1 He s 3 -0.943956 1 He s
3289
Vector 3 Occ=0.000000D+00 E= 2.671339D+00
3290
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
3291
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3292
----- ------------ --------------- ----- ------------ ---------------
3293
3 2.281060 1 He s 2 -1.548339 1 He s
3296
Vector 4 Occ=0.000000D+00 E= 1.686900D+01
3297
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
3298
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3299
----- ------------ --------------- ----- ------------ ---------------
3300
2 1.975104 1 He s 1 -1.563802 1 He s
3301
3 -1.210745 1 He s 4 0.397031 1 He s
3304
DFT Final Beta Molecular Orbital Analysis
3305
-----------------------------------------
3307
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
3308
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
3309
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3310
----- ------------ --------------- ----- ------------ ---------------
3311
3 0.534436 1 He s 2 0.393903 1 He s
3313
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
3314
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
3315
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3316
----- ------------ --------------- ----- ------------ ---------------
3317
4 1.425783 1 He s 3 -0.779137 1 He s
3320
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
3321
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
3322
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3323
----- ------------ --------------- ----- ------------ ---------------
3324
3 2.326776 1 He s 2 -1.542767 1 He s
3327
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
3328
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
3329
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3330
----- ------------ --------------- ----- ------------ ---------------
3331
2 1.976638 1 He s 1 -1.563709 1 He s
3332
3 -1.213669 1 He s 4 0.400374 1 He s
3335
alpha - beta orbital overlaps
3336
-----------------------------
3341
overlap 0.999 0.997 0.998 1.000
3343
--------------------------
3344
Expectation value of S2:
3345
--------------------------
3346
<S2> = 2.0000 (Exact = 2.0000)
3349
Task times cpu: 0.4s wall: 0.4s
3361
int_init: cando_txs set to always be F
3362
Caching 1-el integrals
3366
SCF calculation type: DFT
3367
Wavefunction type: spin polarized.
3369
No. of electrons : 2
3373
Spin multiplicity: 3
3374
Use of symmetry is: off; symmetry adaption is: off
3375
Maximum number of iterations: 30
3376
AO basis - number of functions: 4
3378
Convergence on energy requested: 1.00D-06
3379
Convergence on density requested: 1.00D-05
3380
Convergence on gradient requested: 5.00D-04
3384
Hartree-Fock (Exact) Exchange 0.540
3385
M06-2X Exchange Functional 1.000
3389
Grid used for XC integration: medium
3390
Radial quadrature: Mura-Knowles
3391
Angular quadrature: Lebedev.
3392
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
3393
--- ---------- --------- --------- ---------
3396
Number of quadrature shells: 49
3397
Spatial weights used: Erf1
3399
Convergence Information
3400
-----------------------
3401
Convergence aids based upon iterative change in
3402
total energy or number of iterations.
3403
Levelshifting, if invoked, occurs when the
3404
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
3405
DIIS, if invoked, will attempt to extrapolate
3406
using up to (NFOCK): 10 stored Fock matrices.
3408
Damping( 0%) Levelshifting(0.5) DIIS
3409
--------------- ------------------- ---------------
3410
dE on: start ASAP start
3411
dE off: 2 iters 30 iters 30 iters
3414
Screening Tolerance Information
3415
-------------------------------
3416
Density screening/tol_rho: 1.00D-10
3417
AO Gaussian exp screening on grid/accAOfunc: 14
3418
CD Gaussian exp screening on grid/accCDfunc: 20
3419
XC Gaussian exp screening on grid/accXCfunc: 20
3420
Schwarz screening/accCoul: 1.00D-08
3423
Superposition of Atomic Density Guess
3424
-------------------------------------
3426
Sum of atomic energies: -2.86104912
3428
Non-variational initial energy
3429
------------------------------
3431
Total energy = -2.861049
3432
1-e energy = -3.886256
3433
2-e energy = 1.025207
3437
Time after variat. SCF: 3.6
3438
Time prior to 1st pass: 3.6
3440
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
3441
Record size in doubles = 12289 No. of grid_pts per rec = 3070
3442
Max. records in memory = 9 Max. recs in file = 56063
3445
Memory utilization after 1st SCF pass:
3446
Heap Space remaining (MW): 13.00 12996173
3447
Stack Space remaining (MW): 13.11 13107061
3449
convergence iter energy DeltaE RMS-Dens Diis-err time
3450
---------------- ----- ----------------- --------- --------- --------- ------
3451
d= 0,ls=0.0,diis 1 -1.9507252650 -1.95D+00 1.81D-01 2.45D-01 3.7
3454
d= 0,ls=0.0,diis 2 -1.9817051200 -3.10D-02 8.29D-03 1.32D-03 3.8
3456
d= 0,ls=0.0,diis 3 -1.9817914288 -8.63D-05 4.48D-04 2.94D-06 3.8
3458
d= 0,ls=0.0,diis 4 -1.9817918181 -3.89D-07 2.46D-05 1.93D-08 3.9
3460
d= 0,ls=0.0,diis 5 -1.9817918203 -2.18D-09 6.87D-07 4.24D-12 3.9
3464
Total DFT energy = -1.981791820284
3465
One electron energy = -2.421145352381
3466
Coulomb energy = 1.323707479609
3467
Exchange-Corr. energy = -0.884353947512
3468
Nuclear repulsion energy = 0.000000000000
3470
Numeric. integr. density = 1.999999210308
3472
Total iterative time = 0.3s
3476
DFT Final Alpha Molecular Orbital Analysis
3477
------------------------------------------
3479
Vector 1 Occ=1.000000D+00 E=-1.287807D+00
3480
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01
3481
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3482
----- ------------ --------------- ----- ------------ ---------------
3483
3 0.528580 1 He s 2 0.371470 1 He s
3485
Vector 2 Occ=1.000000D+00 E= 9.061412D-02
3486
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
3487
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3488
----- ------------ --------------- ----- ------------ ---------------
3489
4 1.484158 1 He s 3 -0.933081 1 He s
3491
Vector 3 Occ=0.000000D+00 E= 2.635013D+00
3492
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
3493
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3494
----- ------------ --------------- ----- ------------ ---------------
3495
3 2.276814 1 He s 2 -1.556902 1 He s
3498
Vector 4 Occ=0.000000D+00 E= 1.580355D+01
3499
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
3500
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3501
----- ------------ --------------- ----- ------------ ---------------
3502
2 1.975904 1 He s 1 -1.562821 1 He s
3503
3 -1.202346 1 He s 4 0.393213 1 He s
3506
DFT Final Beta Molecular Orbital Analysis
3507
-----------------------------------------
3509
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
3510
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
3511
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3512
----- ------------ --------------- ----- ------------ ---------------
3513
3 0.534436 1 He s 2 0.393903 1 He s
3515
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
3516
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
3517
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3518
----- ------------ --------------- ----- ------------ ---------------
3519
4 1.425783 1 He s 3 -0.779137 1 He s
3522
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
3523
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
3524
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3525
----- ------------ --------------- ----- ------------ ---------------
3526
3 2.326776 1 He s 2 -1.542767 1 He s
3529
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
3530
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
3531
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3532
----- ------------ --------------- ----- ------------ ---------------
3533
2 1.976638 1 He s 1 -1.563709 1 He s
3534
3 -1.213669 1 He s 4 0.400374 1 He s
3537
alpha - beta orbital overlaps
3538
-----------------------------
3543
overlap 1.000 0.998 0.998 1.000
3545
--------------------------
3546
Expectation value of S2:
3547
--------------------------
3548
<S2> = 2.0000 (Exact = 2.0000)
3551
Task times cpu: 0.3s wall: 0.4s
3563
int_init: cando_txs set to always be F
3564
Caching 1-el integrals
3568
SCF calculation type: DFT
3569
Wavefunction type: spin polarized.
3571
No. of electrons : 2
3575
Spin multiplicity: 3
3576
Use of symmetry is: off; symmetry adaption is: off
3577
Maximum number of iterations: 30
3578
AO basis - number of functions: 4
3580
Convergence on energy requested: 1.00D-06
3581
Convergence on density requested: 1.00D-05
3582
Convergence on gradient requested: 5.00D-04
3586
M06-HF Exchange Functional 1.000
3590
Grid used for XC integration: medium
3591
Radial quadrature: Mura-Knowles
3592
Angular quadrature: Lebedev.
3593
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
3594
--- ---------- --------- --------- ---------
3597
Number of quadrature shells: 49
3598
Spatial weights used: Erf1
3600
Convergence Information
3601
-----------------------
3602
Convergence aids based upon iterative change in
3603
total energy or number of iterations.
3604
Levelshifting, if invoked, occurs when the
3605
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
3606
DIIS, if invoked, will attempt to extrapolate
3607
using up to (NFOCK): 10 stored Fock matrices.
3609
Damping( 0%) Levelshifting(0.5) DIIS
3610
--------------- ------------------- ---------------
3611
dE on: start ASAP start
3612
dE off: 2 iters 30 iters 30 iters
3615
Screening Tolerance Information
3616
-------------------------------
3617
Density screening/tol_rho: 1.00D-10
3618
AO Gaussian exp screening on grid/accAOfunc: 14
3619
CD Gaussian exp screening on grid/accCDfunc: 20
3620
XC Gaussian exp screening on grid/accXCfunc: 20
3621
Schwarz screening/accCoul: 1.00D-08
3624
Superposition of Atomic Density Guess
3625
-------------------------------------
3627
Sum of atomic energies: -2.86104912
3629
Non-variational initial energy
3630
------------------------------
3632
Total energy = -2.861049
3633
1-e energy = -3.886256
3634
2-e energy = 1.025207
3638
Time after variat. SCF: 3.9
3639
Time prior to 1st pass: 3.9
3641
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
3642
Record size in doubles = 12289 No. of grid_pts per rec = 3070
3643
Max. records in memory = 9 Max. recs in file = 56063
3646
Memory utilization after 1st SCF pass:
3647
Heap Space remaining (MW): 13.00 12996173
3648
Stack Space remaining (MW): 13.11 13107061
3650
convergence iter energy DeltaE RMS-Dens Diis-err time
3651
---------------- ----- ----------------- --------- --------- --------- ------
3652
d= 0,ls=0.0,diis 1 -1.1461550197 -1.15D+00 4.82D-02 4.72D-02 4.0
3655
d= 0,ls=0.0,diis 2 -1.1503380513 -4.18D-03 1.13D-02 3.16D-03 4.1
3657
d= 0,ls=0.0,diis 3 -1.1505407593 -2.03D-04 6.52D-03 1.25D-04 4.2
3659
d= 0,ls=0.0,diis 4 -1.1505508346 -1.01D-05 2.23D-03 4.87D-05 4.2
3661
d= 0,ls=0.0,diis 5 -1.1505561670 -5.33D-06 3.81D-05 1.83D-08 4.3
3663
d= 0,ls=0.0,diis 6 -1.1505561683 -1.30D-09 3.34D-07 5.65D-12 4.3
3667
Total DFT energy = -1.150556168294
3668
One electron energy = -2.374091038662
3669
Coulomb energy = 1.242457687483
3670
Exchange-Corr. energy = -0.018922817114
3671
Nuclear repulsion energy = 0.000000000000
3673
Numeric. integr. density = 1.999999167469
3675
Total iterative time = 0.4s
3679
DFT Final Alpha Molecular Orbital Analysis
3680
------------------------------------------
3682
Vector 1 Occ=1.000000D+00 E=-3.124449D-01
3683
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.3D-01
3684
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3685
----- ------------ --------------- ----- ------------ ---------------
3686
3 0.452431 1 He s 4 0.387269 1 He s
3689
Vector 2 Occ=1.000000D+00 E= 5.258512D-01
3690
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
3691
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3692
----- ------------ --------------- ----- ------------ ---------------
3693
4 1.477625 1 He s 3 -1.177323 1 He s
3695
Vector 3 Occ=0.000000D+00 E= 2.740462D+00
3696
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01
3697
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3698
----- ------------ --------------- ----- ------------ ---------------
3699
3 2.196077 1 He s 2 -1.620947 1 He s
3702
Vector 4 Occ=0.000000D+00 E= 1.570473D+01
3703
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
3704
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3705
----- ------------ --------------- ----- ------------ ---------------
3706
2 1.946592 1 He s 1 -1.565115 1 He s
3707
3 -1.168766 1 He s 4 0.380919 1 He s
3710
DFT Final Beta Molecular Orbital Analysis
3711
-----------------------------------------
3713
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
3714
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
3715
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3716
----- ------------ --------------- ----- ------------ ---------------
3717
3 0.534436 1 He s 2 0.393903 1 He s
3719
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
3720
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
3721
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3722
----- ------------ --------------- ----- ------------ ---------------
3723
4 1.425783 1 He s 3 -0.779137 1 He s
3726
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
3727
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
3728
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3729
----- ------------ --------------- ----- ------------ ---------------
3730
3 2.326776 1 He s 2 -1.542767 1 He s
3733
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
3734
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
3735
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3736
----- ------------ --------------- ----- ------------ ---------------
3737
2 1.976638 1 He s 1 -1.563709 1 He s
3738
3 -1.213669 1 He s 4 0.400374 1 He s
3741
alpha - beta orbital overlaps
3742
-----------------------------
3747
overlap 0.960 0.957 0.990 1.000
3749
--------------------------
3750
Expectation value of S2:
3751
--------------------------
3752
<S2> = 2.0000 (Exact = 2.0000)
3755
Task times cpu: 0.4s wall: 0.4s
3767
int_init: cando_txs set to always be F
3768
Caching 1-el integrals
3772
SCF calculation type: DFT
3773
Wavefunction type: spin polarized.
3775
No. of electrons : 2
3779
Spin multiplicity: 3
3780
Use of symmetry is: off; symmetry adaption is: off
3781
Maximum number of iterations: 30
3782
AO basis - number of functions: 4
3784
Convergence on energy requested: 1.00D-06
3785
Convergence on density requested: 1.00D-05
3786
Convergence on gradient requested: 5.00D-04
3790
Hartree-Fock (Exact) Exchange 0.522
3791
M08-HX gradient correction 1.000
3795
Grid used for XC integration: medium
3796
Radial quadrature: Mura-Knowles
3797
Angular quadrature: Lebedev.
3798
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
3799
--- ---------- --------- --------- ---------
3802
Number of quadrature shells: 49
3803
Spatial weights used: Erf1
3805
Convergence Information
3806
-----------------------
3807
Convergence aids based upon iterative change in
3808
total energy or number of iterations.
3809
Levelshifting, if invoked, occurs when the
3810
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
3811
DIIS, if invoked, will attempt to extrapolate
3812
using up to (NFOCK): 10 stored Fock matrices.
3814
Damping( 0%) Levelshifting(0.5) DIIS
3815
--------------- ------------------- ---------------
3816
dE on: start ASAP start
3817
dE off: 2 iters 30 iters 30 iters
3820
Screening Tolerance Information
3821
-------------------------------
3822
Density screening/tol_rho: 1.00D-10
3823
AO Gaussian exp screening on grid/accAOfunc: 14
3824
CD Gaussian exp screening on grid/accCDfunc: 20
3825
XC Gaussian exp screening on grid/accXCfunc: 20
3826
Schwarz screening/accCoul: 1.00D-08
3829
Superposition of Atomic Density Guess
3830
-------------------------------------
3832
Sum of atomic energies: -2.86104912
3834
Non-variational initial energy
3835
------------------------------
3837
Total energy = -2.861049
3838
1-e energy = -3.886256
3839
2-e energy = 1.025207
3843
Time after variat. SCF: 4.4
3844
Time prior to 1st pass: 4.4
3846
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
3847
Record size in doubles = 12289 No. of grid_pts per rec = 3070
3848
Max. records in memory = 9 Max. recs in file = 56063
3851
Memory utilization after 1st SCF pass:
3852
Heap Space remaining (MW): 13.00 12996173
3853
Stack Space remaining (MW): 13.11 13107061
3855
convergence iter energy DeltaE RMS-Dens Diis-err time
3856
---------------- ----- ----------------- --------- --------- --------- ------
3857
d= 0,ls=0.0,diis 1 -1.9359771051 -1.94D+00 2.10D-01 3.10D-01 4.5
3860
d= 0,ls=0.0,diis 2 -1.9715665350 -3.56D-02 9.69D-03 1.37D-03 4.5
3862
d= 0,ls=0.0,diis 3 -1.9717429367 -1.76D-04 3.73D-04 1.70D-05 4.6
3864
d= 0,ls=0.0,diis 4 -1.9717442785 -1.34D-06 8.49D-05 3.83D-07 4.7
3866
d= 0,ls=0.0,diis 5 -1.9717443064 -2.79D-08 6.71D-07 1.43D-10 4.7
3870
Total DFT energy = -1.971744306394
3871
One electron energy = -2.421469200590
3872
Coulomb energy = 1.327076366224
3873
Exchange-Corr. energy = -0.877351472028
3874
Nuclear repulsion energy = 0.000000000000
3876
Numeric. integr. density = 1.999999217376
3878
Total iterative time = 0.4s
3882
DFT Final Alpha Molecular Orbital Analysis
3883
------------------------------------------
3885
Vector 1 Occ=1.000000D+00 E=-1.278166D+00
3886
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01
3887
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3888
----- ------------ --------------- ----- ------------ ---------------
3889
3 0.529195 1 He s 2 0.358585 1 He s
3891
Vector 2 Occ=1.000000D+00 E= 1.062096D-01
3892
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
3893
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3894
----- ------------ --------------- ----- ------------ ---------------
3895
4 1.476534 1 He s 3 -0.925001 1 He s
3897
Vector 3 Occ=0.000000D+00 E= 2.597953D+00
3898
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01
3899
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3900
----- ------------ --------------- ----- ------------ ---------------
3901
3 2.269698 1 He s 2 -1.537060 1 He s
3904
Vector 4 Occ=0.000000D+00 E= 1.577273D+01
3905
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
3906
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3907
----- ------------ --------------- ----- ------------ ---------------
3908
2 1.993187 1 He s 1 -1.561120 1 He s
3909
3 -1.221618 1 He s 4 0.400243 1 He s
3912
DFT Final Beta Molecular Orbital Analysis
3913
-----------------------------------------
3915
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
3916
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
3917
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3918
----- ------------ --------------- ----- ------------ ---------------
3919
3 0.534436 1 He s 2 0.393903 1 He s
3921
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
3922
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
3923
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3924
----- ------------ --------------- ----- ------------ ---------------
3925
4 1.425783 1 He s 3 -0.779137 1 He s
3928
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
3929
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
3930
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3931
----- ------------ --------------- ----- ------------ ---------------
3932
3 2.326776 1 He s 2 -1.542767 1 He s
3935
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
3936
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
3937
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3938
----- ------------ --------------- ----- ------------ ---------------
3939
2 1.976638 1 He s 1 -1.563709 1 He s
3940
3 -1.213669 1 He s 4 0.400374 1 He s
3943
alpha - beta orbital overlaps
3944
-----------------------------
3949
overlap 0.999 0.998 0.999 1.000
3951
--------------------------
3952
Expectation value of S2:
3953
--------------------------
3954
<S2> = 2.0000 (Exact = 2.0000)
3957
Task times cpu: 0.4s wall: 0.4s
3969
int_init: cando_txs set to always be F
3970
Caching 1-el integrals
3974
SCF calculation type: DFT
3975
Wavefunction type: spin polarized.
3977
No. of electrons : 2
3981
Spin multiplicity: 3
3982
Use of symmetry is: off; symmetry adaption is: off
3983
Maximum number of iterations: 30
3984
AO basis - number of functions: 4
3986
Convergence on energy requested: 1.00D-06
3987
Convergence on density requested: 1.00D-05
3988
Convergence on gradient requested: 5.00D-04
3992
Hartree-Fock (Exact) Exchange 0.568
3993
M08-SO gradient correction 1.000
3997
Grid used for XC integration: medium
3998
Radial quadrature: Mura-Knowles
3999
Angular quadrature: Lebedev.
4000
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
4001
--- ---------- --------- --------- ---------
4004
Number of quadrature shells: 49
4005
Spatial weights used: Erf1
4007
Convergence Information
4008
-----------------------
4009
Convergence aids based upon iterative change in
4010
total energy or number of iterations.
4011
Levelshifting, if invoked, occurs when the
4012
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
4013
DIIS, if invoked, will attempt to extrapolate
4014
using up to (NFOCK): 10 stored Fock matrices.
4016
Damping( 0%) Levelshifting(0.5) DIIS
4017
--------------- ------------------- ---------------
4018
dE on: start ASAP start
4019
dE off: 2 iters 30 iters 30 iters
4022
Screening Tolerance Information
4023
-------------------------------
4024
Density screening/tol_rho: 1.00D-10
4025
AO Gaussian exp screening on grid/accAOfunc: 14
4026
CD Gaussian exp screening on grid/accCDfunc: 20
4027
XC Gaussian exp screening on grid/accXCfunc: 20
4028
Schwarz screening/accCoul: 1.00D-08
4031
Superposition of Atomic Density Guess
4032
-------------------------------------
4034
Sum of atomic energies: -2.86104912
4036
Non-variational initial energy
4037
------------------------------
4039
Total energy = -2.861049
4040
1-e energy = -3.886256
4041
2-e energy = 1.025207
4045
Time after variat. SCF: 4.8
4046
Time prior to 1st pass: 4.8
4048
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
4049
Record size in doubles = 12289 No. of grid_pts per rec = 3070
4050
Max. records in memory = 9 Max. recs in file = 56063
4053
Memory utilization after 1st SCF pass:
4054
Heap Space remaining (MW): 13.00 12996173
4055
Stack Space remaining (MW): 13.11 13107061
4057
convergence iter energy DeltaE RMS-Dens Diis-err time
4058
---------------- ----- ----------------- --------- --------- --------- ------
4059
d= 0,ls=0.0,diis 1 -1.9452621194 -1.95D+00 2.15D-01 2.90D-01 4.9
4062
d= 0,ls=0.0,diis 2 -1.9813198607 -3.61D-02 8.86D-03 1.60D-03 4.9
4064
d= 0,ls=0.0,diis 3 -1.9814204636 -1.01D-04 8.84D-04 3.22D-06 5.0
4066
d= 0,ls=0.0,diis 4 -1.9814209471 -4.83D-07 5.42D-05 3.03D-08 5.1
4068
d= 0,ls=0.0,diis 5 -1.9814209506 -3.54D-09 1.18D-06 1.59D-11 5.1
4072
Total DFT energy = -1.981420950607
4073
One electron energy = -2.422148714677
4074
Coulomb energy = 1.328299924419
4075
Exchange-Corr. energy = -0.887572160349
4076
Nuclear repulsion energy = 0.000000000000
4078
Numeric. integr. density = 1.999999220598
4080
Total iterative time = 0.4s
4084
DFT Final Alpha Molecular Orbital Analysis
4085
------------------------------------------
4087
Vector 1 Occ=1.000000D+00 E=-1.280552D+00
4088
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01
4089
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4090
----- ------------ --------------- ----- ------------ ---------------
4091
3 0.531588 1 He s 2 0.357842 1 He s
4093
Vector 2 Occ=1.000000D+00 E= 1.012648D-01
4094
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
4095
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4096
----- ------------ --------------- ----- ------------ ---------------
4097
4 1.473664 1 He s 3 -0.917084 1 He s
4099
Vector 3 Occ=0.000000D+00 E= 2.536080D+00
4100
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01
4101
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4102
----- ------------ --------------- ----- ------------ ---------------
4103
3 2.280706 1 He s 2 -1.551295 1 He s
4106
Vector 4 Occ=0.000000D+00 E= 1.593591D+01
4107
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
4108
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4109
----- ------------ --------------- ----- ------------ ---------------
4110
2 1.981973 1 He s 1 -1.561912 1 He s
4111
3 -1.205946 1 He s 4 0.394399 1 He s
4114
DFT Final Beta Molecular Orbital Analysis
4115
-----------------------------------------
4117
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
4118
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
4119
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4120
----- ------------ --------------- ----- ------------ ---------------
4121
3 0.534436 1 He s 2 0.393903 1 He s
4123
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
4124
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
4125
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4126
----- ------------ --------------- ----- ------------ ---------------
4127
4 1.425783 1 He s 3 -0.779137 1 He s
4130
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
4131
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
4132
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4133
----- ------------ --------------- ----- ------------ ---------------
4134
3 2.326776 1 He s 2 -1.542767 1 He s
4137
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
4138
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
4139
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4140
----- ------------ --------------- ----- ------------ ---------------
4141
2 1.976638 1 He s 1 -1.563709 1 He s
4142
3 -1.213669 1 He s 4 0.400374 1 He s
4145
alpha - beta orbital overlaps
4146
-----------------------------
4151
overlap 0.999 0.998 0.999 1.000
4153
--------------------------
4154
Expectation value of S2:
4155
--------------------------
4156
<S2> = 2.0000 (Exact = 2.0000)
4159
Task times cpu: 0.4s wall: 0.4s
4171
int_init: cando_txs set to always be F
4172
Caching 1-el integrals
4176
SCF calculation type: DFT
4177
Wavefunction type: spin polarized.
4179
No. of electrons : 2
4183
Spin multiplicity: 3
4184
Use of symmetry is: off; symmetry adaption is: off
4185
Maximum number of iterations: 30
4186
AO basis - number of functions: 4
4188
Convergence on energy requested: 1.00D-06
4189
Convergence on density requested: 1.00D-05
4190
Convergence on gradient requested: 5.00D-04
4194
Hartree-Fock (Exact) Exchange 1.000
4195
M11 gradient correction 1.000
4199
Grid used for XC integration: medium
4200
Radial quadrature: Mura-Knowles
4201
Angular quadrature: Lebedev.
4202
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
4203
--- ---------- --------- --------- ---------
4206
Number of quadrature shells: 49
4207
Spatial weights used: Erf1
4209
Convergence Information
4210
-----------------------
4211
Convergence aids based upon iterative change in
4212
total energy or number of iterations.
4213
Levelshifting, if invoked, occurs when the
4214
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
4215
DIIS, if invoked, will attempt to extrapolate
4216
using up to (NFOCK): 10 stored Fock matrices.
4218
Damping( 0%) Levelshifting(0.5) DIIS
4219
--------------- ------------------- ---------------
4220
dE on: start ASAP start
4221
dE off: 2 iters 30 iters 30 iters
4224
Screening Tolerance Information
4225
-------------------------------
4226
Density screening/tol_rho: 1.00D-10
4227
AO Gaussian exp screening on grid/accAOfunc: 14
4228
CD Gaussian exp screening on grid/accCDfunc: 20
4229
XC Gaussian exp screening on grid/accXCfunc: 20
4230
Schwarz screening/accCoul: 1.00D-08
4233
Superposition of Atomic Density Guess
4234
-------------------------------------
4236
Sum of atomic energies: -2.86104912
4238
Non-variational initial energy
4239
------------------------------
4241
Total energy = -2.861049
4242
1-e energy = -3.886256
4243
2-e energy = 1.025207
4247
Time after variat. SCF: 5.1
4248
Time prior to 1st pass: 5.1
4250
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
4251
Record size in doubles = 12289 No. of grid_pts per rec = 3070
4252
Max. records in memory = 9 Max. recs in file = 56063
4255
Memory utilization after 1st SCF pass:
4256
Heap Space remaining (MW): 13.00 12996173
4257
Stack Space remaining (MW): 13.11 13107061
4259
convergence iter energy DeltaE RMS-Dens Diis-err time
4260
---------------- ----- ----------------- --------- --------- --------- ------
4261
d= 0,ls=0.0,diis 1 -2.2469492959 -2.25D+00 2.63D-01 5.83D-01 5.3
4263
d= 0,ls=0.0,diis 2 -2.3297024413 -8.28D-02 2.22D-02 2.36D-02 5.3
4266
d= 0,ls=0.0,diis 3 -2.3313223945 -1.62D-03 5.21D-04 2.24D-05 5.4
4268
d= 0,ls=0.0,diis 4 -2.3313249984 -2.60D-06 2.42D-04 8.88D-07 5.5
4270
d= 0,ls=0.0,diis 5 -2.3313251100 -1.12D-07 6.94D-05 3.40D-08 5.6
4272
d= 0,ls=0.0,diis 6 -2.3313251157 -5.73D-09 3.96D-06 1.40D-10 5.7
4276
Total DFT energy = -2.331325115682
4277
One electron energy = -2.417633492972
4278
Coulomb energy = 1.381042200620
4279
Exchange-Corr. energy = -1.294733823330
4280
Nuclear repulsion energy = 0.000000000000
4282
Numeric. integr. density = 1.999999245603
4284
Total iterative time = 0.5s
4288
DFT Final Alpha Molecular Orbital Analysis
4289
------------------------------------------
4291
Vector 1 Occ=1.000000D+00 E=-1.878558D+00
4292
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.8D-01
4293
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4294
----- ------------ --------------- ----- ------------ ---------------
4295
3 0.485190 1 He s 2 0.447618 1 He s
4298
Vector 2 Occ=1.000000D+00 E=-7.597345D-02
4299
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
4300
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4301
----- ------------ --------------- ----- ------------ ---------------
4302
4 1.453755 1 He s 3 -0.810635 1 He s
4304
Vector 3 Occ=0.000000D+00 E= 2.482907D+00
4305
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.4D-01
4306
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4307
----- ------------ --------------- ----- ------------ ---------------
4308
3 2.325145 1 He s 2 -1.514834 1 He s
4311
Vector 4 Occ=0.000000D+00 E= 1.569184D+01
4312
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
4313
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4314
----- ------------ --------------- ----- ------------ ---------------
4315
2 1.991753 1 He s 1 -1.560932 1 He s
4316
3 -1.216847 1 He s 4 0.398252 1 He s
4319
DFT Final Beta Molecular Orbital Analysis
4320
-----------------------------------------
4322
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
4323
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
4324
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4325
----- ------------ --------------- ----- ------------ ---------------
4326
3 0.534436 1 He s 2 0.393903 1 He s
4328
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
4329
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
4330
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4331
----- ------------ --------------- ----- ------------ ---------------
4332
4 1.425783 1 He s 3 -0.779137 1 He s
4335
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
4336
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
4337
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4338
----- ------------ --------------- ----- ------------ ---------------
4339
3 2.326776 1 He s 2 -1.542767 1 He s
4342
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
4343
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
4344
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4345
----- ------------ --------------- ----- ------------ ---------------
4346
2 1.976638 1 He s 1 -1.563709 1 He s
4347
3 -1.213669 1 He s 4 0.400374 1 He s
4350
alpha - beta orbital overlaps
4351
-----------------------------
4356
overlap 0.998 0.998 0.999 1.000
4358
--------------------------
4359
Expectation value of S2:
4360
--------------------------
4361
<S2> = 2.0000 (Exact = 2.0000)
4364
Task times cpu: 0.5s wall: 0.6s
4376
int_init: cando_txs set to always be F
4377
Caching 1-el integrals
4381
SCF calculation type: DFT
4382
Wavefunction type: spin polarized.
4384
No. of electrons : 2
4388
Spin multiplicity: 3
4389
Use of symmetry is: off; symmetry adaption is: off
4390
Maximum number of iterations: 30
4391
AO basis - number of functions: 4
4393
Convergence on energy requested: 1.00D-06
4394
Convergence on density requested: 1.00D-05
4395
Convergence on gradient requested: 5.00D-04
4399
M11-L gradient correction 1.000
4403
Grid used for XC integration: medium
4404
Radial quadrature: Mura-Knowles
4405
Angular quadrature: Lebedev.
4406
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
4407
--- ---------- --------- --------- ---------
4410
Number of quadrature shells: 49
4411
Spatial weights used: Erf1
4413
Convergence Information
4414
-----------------------
4415
Convergence aids based upon iterative change in
4416
total energy or number of iterations.
4417
Levelshifting, if invoked, occurs when the
4418
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
4419
DIIS, if invoked, will attempt to extrapolate
4420
using up to (NFOCK): 10 stored Fock matrices.
4422
Damping( 0%) Levelshifting(0.5) DIIS
4423
--------------- ------------------- ---------------
4424
dE on: start ASAP start
4425
dE off: 2 iters 30 iters 30 iters
4428
Screening Tolerance Information
4429
-------------------------------
4430
Density screening/tol_rho: 1.00D-10
4431
AO Gaussian exp screening on grid/accAOfunc: 14
4432
CD Gaussian exp screening on grid/accCDfunc: 20
4433
XC Gaussian exp screening on grid/accXCfunc: 20
4434
Schwarz screening/accCoul: 1.00D-08
4437
Superposition of Atomic Density Guess
4438
-------------------------------------
4440
Sum of atomic energies: -2.86104912
4442
Non-variational initial energy
4443
------------------------------
4445
Total energy = -2.861049
4446
1-e energy = -3.886256
4447
2-e energy = 1.025207
4451
Time after variat. SCF: 5.7
4452
Time prior to 1st pass: 5.7
4454
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
4455
Record size in doubles = 12289 No. of grid_pts per rec = 3070
4456
Max. records in memory = 9 Max. recs in file = 56063
4459
Memory utilization after 1st SCF pass:
4460
Heap Space remaining (MW): 13.00 12996173
4461
Stack Space remaining (MW): 13.11 13107061
4463
convergence iter energy DeltaE RMS-Dens Diis-err time
4464
---------------- ----- ----------------- --------- --------- --------- ------
4465
d= 0,ls=0.0,diis 1 -1.9963378073 -2.00D+00 2.45D-01 2.66D-01 5.8
4468
d= 0,ls=0.0,diis 2 -2.0356150357 -3.93D-02 1.53D-02 7.82D-03 5.9
4470
d= 0,ls=0.0,diis 3 -2.0361419157 -5.27D-04 2.23D-03 6.46D-05 6.0
4472
d= 0,ls=0.0,diis 4 -2.0361515053 -9.59D-06 7.66D-04 2.15D-06 6.0
4474
d= 0,ls=0.0,diis 5 -2.0361519458 -4.41D-07 2.78D-05 9.60D-09 6.1
4476
d= 0,ls=0.0,diis 6 -2.0361519471 -1.32D-09 1.20D-07 1.12D-12 6.2
4480
Total DFT energy = -2.036151947134
4481
One electron energy = -2.425440506076
4482
Coulomb energy = 1.335302795344
4483
Exchange-Corr. energy = -0.946014236402
4484
Nuclear repulsion energy = 0.000000000000
4486
Numeric. integr. density = 1.999999228303
4488
Total iterative time = 0.5s
4492
DFT Final Alpha Molecular Orbital Analysis
4493
------------------------------------------
4495
Vector 1 Occ=1.000000D+00 E=-1.166815D+00
4496
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.2D-01
4497
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4498
----- ------------ --------------- ----- ------------ ---------------
4499
3 0.510868 1 He s 2 0.390677 1 He s
4501
Vector 2 Occ=1.000000D+00 E= 1.900559D-01
4502
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
4503
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4504
----- ------------ --------------- ----- ------------ ---------------
4505
4 1.466743 1 He s 3 -0.889964 1 He s
4507
Vector 3 Occ=0.000000D+00 E= 2.412591D+00
4508
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.1D-01
4509
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4510
----- ------------ --------------- ----- ------------ ---------------
4511
3 2.307844 1 He s 2 -1.574230 1 He s
4514
Vector 4 Occ=0.000000D+00 E= 1.724421D+01
4515
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
4516
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4517
----- ------------ --------------- ----- ------------ ---------------
4518
2 1.956610 1 He s 1 -1.564678 1 He s
4519
3 -1.183380 1 He s 4 0.387496 1 He s
4522
DFT Final Beta Molecular Orbital Analysis
4523
-----------------------------------------
4525
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
4526
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
4527
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4528
----- ------------ --------------- ----- ------------ ---------------
4529
3 0.534436 1 He s 2 0.393903 1 He s
4531
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
4532
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
4533
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4534
----- ------------ --------------- ----- ------------ ---------------
4535
4 1.425783 1 He s 3 -0.779137 1 He s
4538
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
4539
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
4540
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4541
----- ------------ --------------- ----- ------------ ---------------
4542
3 2.326776 1 He s 2 -1.542767 1 He s
4545
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
4546
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
4547
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4548
----- ------------ --------------- ----- ------------ ---------------
4549
2 1.976638 1 He s 1 -1.563709 1 He s
4550
3 -1.213669 1 He s 4 0.400374 1 He s
4553
alpha - beta orbital overlaps
4554
-----------------------------
4559
overlap 1.000 0.999 0.999 1.000
4561
--------------------------
4562
Expectation value of S2:
4563
--------------------------
4564
<S2> = 2.0000 (Exact = 2.0000)
4567
Task times cpu: 0.5s wall: 0.6s
4579
int_init: cando_txs set to always be F
4580
Caching 1-el integrals
4584
SCF calculation type: DFT
4585
Wavefunction type: spin polarized.
4587
No. of electrons : 2
4591
Spin multiplicity: 3
4592
Use of symmetry is: off; symmetry adaption is: off
4593
Maximum number of iterations: 30
4594
This is a Direct SCF calculation.
4595
AO basis - number of functions: 4
4597
Convergence on energy requested: 1.00D-06
4598
Convergence on density requested: 1.00D-05
4599
Convergence on gradient requested: 5.00D-04
4603
Hartree-Fock (Exact) Exchange 1.000
4604
LC-wPBE(h)Exchange Functional 1.000
4606
Range-Separation Parameters
4607
---------------------------
4615
Grid used for XC integration: medium
4616
Radial quadrature: Mura-Knowles
4617
Angular quadrature: Lebedev.
4618
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
4619
--- ---------- --------- --------- ---------
4622
Number of quadrature shells: 49
4623
Spatial weights used: Erf1
4625
Convergence Information
4626
-----------------------
4627
Convergence aids based upon iterative change in
4628
total energy or number of iterations.
4629
Levelshifting, if invoked, occurs when the
4630
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
4631
DIIS, if invoked, will attempt to extrapolate
4632
using up to (NFOCK): 10 stored Fock matrices.
4634
Damping( 0%) Levelshifting(0.5) DIIS
4635
--------------- ------------------- ---------------
4636
dE on: start ASAP start
4637
dE off: 2 iters 30 iters 30 iters
4640
Screening Tolerance Information
4641
-------------------------------
4642
Density screening/tol_rho: 1.00D-10
4643
AO Gaussian exp screening on grid/accAOfunc: 14
4644
CD Gaussian exp screening on grid/accCDfunc: 20
4645
XC Gaussian exp screening on grid/accXCfunc: 20
4646
Schwarz screening/accCoul: 1.00D-08
4649
Superposition of Atomic Density Guess
4650
-------------------------------------
4652
Sum of atomic energies: -2.86104912
4654
Non-variational initial energy
4655
------------------------------
4657
Total energy = -2.861049
4658
1-e energy = -3.886256
4659
2-e energy = 1.025207
4663
Time after variat. SCF: 6.2
4664
Time prior to 1st pass: 6.2
4666
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
4667
Record size in doubles = 12289 No. of grid_pts per rec = 3070
4668
Max. records in memory = 9 Max. recs in file = 56063
4671
Memory utilization after 1st SCF pass:
4672
Heap Space remaining (MW): 13.00 12996173
4673
Stack Space remaining (MW): 13.11 13107061
4675
convergence iter energy DeltaE RMS-Dens Diis-err time
4676
---------------- ----- ----------------- --------- --------- --------- ------
4677
d= 0,ls=0.0,diis 1 -1.9404923018 -1.94D+00 1.84D-01 2.23D-01 6.3
4680
d= 0,ls=0.0,diis 2 -1.9725842387 -3.21D-02 1.04D-02 4.10D-04 6.4
4682
d= 0,ls=0.0,diis 3 -1.9726548870 -7.06D-05 3.22D-04 5.56D-07 6.5
4684
d= 0,ls=0.0,diis 4 -1.9726549687 -8.17D-08 3.71D-05 5.05D-09 6.6
4686
d= 0,ls=0.0,diis 5 -1.9726549697 -9.53D-10 8.84D-07 4.93D-12 6.7
4690
Total DFT energy = -1.972654969701
4691
One electron energy = -2.421885719043
4692
Coulomb energy = 1.325302550921
4693
Exchange-Corr. energy = -0.876071801579
4694
Nuclear repulsion energy = 0.000000000000
4696
Numeric. integr. density = 1.999999211297
4698
Total iterative time = 0.5s
4702
DFT Final Alpha Molecular Orbital Analysis
4703
------------------------------------------
4705
Vector 1 Occ=1.000000D+00 E=-1.211752D+00
4706
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01
4707
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4708
----- ------------ --------------- ----- ------------ ---------------
4709
3 0.500731 1 He s 2 0.378466 1 He s
4711
Vector 2 Occ=1.000000D+00 E= 4.531760D-02
4712
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
4713
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4714
----- ------------ --------------- ----- ------------ ---------------
4715
4 1.480512 1 He s 3 -0.940347 1 He s
4717
Vector 3 Occ=0.000000D+00 E= 2.654487D+00
4718
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
4719
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4720
----- ------------ --------------- ----- ------------ ---------------
4721
3 2.277827 1 He s 2 -1.553679 1 He s
4724
Vector 4 Occ=0.000000D+00 E= 1.618582D+01
4725
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
4726
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4727
----- ------------ --------------- ----- ------------ ---------------
4728
2 1.976601 1 He s 1 -1.563119 1 He s
4729
3 -1.206680 1 He s 4 0.395008 1 He s
4732
DFT Final Beta Molecular Orbital Analysis
4733
-----------------------------------------
4735
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
4736
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
4737
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4738
----- ------------ --------------- ----- ------------ ---------------
4739
3 0.534436 1 He s 2 0.393903 1 He s
4741
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
4742
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
4743
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4744
----- ------------ --------------- ----- ------------ ---------------
4745
4 1.425783 1 He s 3 -0.779137 1 He s
4748
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
4749
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
4750
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4751
----- ------------ --------------- ----- ------------ ---------------
4752
3 2.326776 1 He s 2 -1.542767 1 He s
4755
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
4756
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
4757
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4758
----- ------------ --------------- ----- ------------ ---------------
4759
2 1.976638 1 He s 1 -1.563709 1 He s
4760
3 -1.213669 1 He s 4 0.400374 1 He s
4763
alpha - beta orbital overlaps
4764
-----------------------------
4769
overlap 0.999 0.997 0.998 1.000
4771
--------------------------
4772
Expectation value of S2:
4773
--------------------------
4774
<S2> = 2.0000 (Exact = 2.0000)
4777
Task times cpu: 0.5s wall: 0.5s
4789
int_init: cando_txs set to always be F
4790
Caching 1-el integrals
4794
SCF calculation type: DFT
4795
Wavefunction type: spin polarized.
4797
No. of electrons : 2
4801
Spin multiplicity: 3
4802
Use of symmetry is: off; symmetry adaption is: off
4803
Maximum number of iterations: 30
4804
AO basis - number of functions: 4
4806
Convergence on energy requested: 1.00D-06
4807
Convergence on density requested: 1.00D-05
4808
Convergence on gradient requested: 5.00D-04
4812
VS98 Exchange Functional 1.000
4816
Grid used for XC integration: medium
4817
Radial quadrature: Mura-Knowles
4818
Angular quadrature: Lebedev.
4819
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
4820
--- ---------- --------- --------- ---------
4823
Number of quadrature shells: 49
4824
Spatial weights used: Erf1
4826
Convergence Information
4827
-----------------------
4828
Convergence aids based upon iterative change in
4829
total energy or number of iterations.
4830
Levelshifting, if invoked, occurs when the
4831
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
4832
DIIS, if invoked, will attempt to extrapolate
4833
using up to (NFOCK): 10 stored Fock matrices.
4835
Damping( 0%) Levelshifting(0.5) DIIS
4836
--------------- ------------------- ---------------
4837
dE on: start ASAP start
4838
dE off: 2 iters 30 iters 30 iters
4841
Screening Tolerance Information
4842
-------------------------------
4843
Density screening/tol_rho: 1.00D-10
4844
AO Gaussian exp screening on grid/accAOfunc: 14
4845
CD Gaussian exp screening on grid/accCDfunc: 20
4846
XC Gaussian exp screening on grid/accXCfunc: 20
4847
Schwarz screening/accCoul: 1.00D-08
4850
Superposition of Atomic Density Guess
4851
-------------------------------------
4853
Sum of atomic energies: -2.86104912
4855
Non-variational initial energy
4856
------------------------------
4858
Total energy = -2.861049
4859
1-e energy = -3.886256
4860
2-e energy = 1.025207
4864
Time after variat. SCF: 6.7
4865
Time prior to 1st pass: 6.7
4867
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
4868
Record size in doubles = 12289 No. of grid_pts per rec = 3070
4869
Max. records in memory = 9 Max. recs in file = 56063
4872
Memory utilization after 1st SCF pass:
4873
Heap Space remaining (MW): 13.00 12996173
4874
Stack Space remaining (MW): 13.11 13107061
4876
convergence iter energy DeltaE RMS-Dens Diis-err time
4877
---------------- ----- ----------------- --------- --------- --------- ------
4878
d= 0,ls=0.0,diis 1 -1.9151954146 -1.92D+00 2.44D-01 2.70D-01 6.8
4881
d= 0,ls=0.0,diis 2 -1.9564518127 -4.13D-02 2.17D-02 1.43D-03 6.9
4883
d= 0,ls=0.0,diis 3 -1.9566950854 -2.43D-04 6.85D-04 3.37D-06 6.9
4885
d= 0,ls=0.0,diis 4 -1.9566955489 -4.64D-07 7.39D-05 1.82D-08 7.0
4887
d= 0,ls=0.0,diis 5 -1.9566955518 -2.86D-09 3.17D-06 8.50D-11 7.0
4891
Total DFT energy = -1.956695551797
4892
One electron energy = -2.424709585751
4893
Coulomb energy = 1.335852075125
4894
Exchange-Corr. energy = -0.867838041171
4895
Nuclear repulsion energy = 0.000000000000
4897
Numeric. integr. density = 1.999999224076
4899
Total iterative time = 0.3s
4903
DFT Final Alpha Molecular Orbital Analysis
4904
------------------------------------------
4906
Vector 1 Occ=1.000000D+00 E=-1.090190D+00
4907
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.5D-01
4908
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4909
----- ------------ --------------- ----- ------------ ---------------
4910
3 0.460939 1 He s 2 0.386112 1 He s
4913
Vector 2 Occ=1.000000D+00 E= 1.777628D-01
4914
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
4915
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4916
----- ------------ --------------- ----- ------------ ---------------
4917
4 1.463208 1 He s 3 -0.924305 1 He s
4919
Vector 3 Occ=0.000000D+00 E= 2.635236D+00
4920
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.0D-01
4921
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4922
----- ------------ --------------- ----- ------------ ---------------
4923
3 2.286859 1 He s 2 -1.540993 1 He s
4926
Vector 4 Occ=0.000000D+00 E= 1.622699D+01
4927
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
4928
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4929
----- ------------ --------------- ----- ------------ ---------------
4930
2 1.983222 1 He s 1 -1.562871 1 He s
4931
3 -1.217796 1 He s 4 0.398895 1 He s
4934
DFT Final Beta Molecular Orbital Analysis
4935
-----------------------------------------
4937
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
4938
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
4939
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4940
----- ------------ --------------- ----- ------------ ---------------
4941
3 0.534436 1 He s 2 0.393903 1 He s
4943
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
4944
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
4945
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4946
----- ------------ --------------- ----- ------------ ---------------
4947
4 1.425783 1 He s 3 -0.779137 1 He s
4950
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
4951
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
4952
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4953
----- ------------ --------------- ----- ------------ ---------------
4954
3 2.326776 1 He s 2 -1.542767 1 He s
4957
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
4958
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
4959
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4960
----- ------------ --------------- ----- ------------ ---------------
4961
2 1.976638 1 He s 1 -1.563709 1 He s
4962
3 -1.213669 1 He s 4 0.400374 1 He s
4965
alpha - beta orbital overlaps
4966
-----------------------------
4971
overlap 0.997 0.996 0.999 1.000
4973
--------------------------
4974
Expectation value of S2:
4975
--------------------------
4976
<S2> = 2.0000 (Exact = 2.0000)
4979
Task times cpu: 0.3s wall: 0.3s
4986
xc_inp: hfexch multiplicative factor not found.
4992
int_init: cando_txs set to always be F
4993
Caching 1-el integrals
4997
SCF calculation type: DFT
4998
Wavefunction type: spin polarized.
5000
No. of electrons : 2
5004
Spin multiplicity: 3
5005
Use of symmetry is: off; symmetry adaption is: off
5006
Maximum number of iterations: 30
5007
AO basis - number of functions: 4
5009
Convergence on energy requested: 1.00D-06
5010
Convergence on density requested: 1.00D-05
5011
Convergence on gradient requested: 5.00D-04
5015
Hartree-Fock (Exact) Exchange 1.000
5016
VWN I Correlation Functional 1.000 local
5020
Grid used for XC integration: medium
5021
Radial quadrature: Mura-Knowles
5022
Angular quadrature: Lebedev.
5023
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
5024
--- ---------- --------- --------- ---------
5027
Number of quadrature shells: 49
5028
Spatial weights used: Erf1
5030
Convergence Information
5031
-----------------------
5032
Convergence aids based upon iterative change in
5033
total energy or number of iterations.
5034
Levelshifting, if invoked, occurs when the
5035
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
5036
DIIS, if invoked, will attempt to extrapolate
5037
using up to (NFOCK): 10 stored Fock matrices.
5039
Damping( 0%) Levelshifting(0.5) DIIS
5040
--------------- ------------------- ---------------
5041
dE on: start ASAP start
5042
dE off: 2 iters 30 iters 30 iters
5045
Screening Tolerance Information
5046
-------------------------------
5047
Density screening/tol_rho: 1.00D-10
5048
AO Gaussian exp screening on grid/accAOfunc: 14
5049
CD Gaussian exp screening on grid/accCDfunc: 20
5050
XC Gaussian exp screening on grid/accXCfunc: 20
5051
Schwarz screening/accCoul: 1.00D-08
5054
Superposition of Atomic Density Guess
5055
-------------------------------------
5057
Sum of atomic energies: -2.86104912
5059
Non-variational initial energy
5060
------------------------------
5062
Total energy = -2.861049
5063
1-e energy = -3.886256
5064
2-e energy = 1.025207
5068
Time after variat. SCF: 7.0
5069
Time prior to 1st pass: 7.0
5071
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
5072
Record size in doubles = 12289 No. of grid_pts per rec = 3070
5073
Max. records in memory = 9 Max. recs in file = 56063
5076
Memory utilization after 1st SCF pass:
5077
Heap Space remaining (MW): 13.00 12996173
5078
Stack Space remaining (MW): 13.11 13107061
5080
convergence iter energy DeltaE RMS-Dens Diis-err time
5081
---------------- ----- ----------------- --------- --------- --------- ------
5082
d= 0,ls=0.0,diis 1 -1.9893792763 -1.99D+00 1.70D-01 2.24D-01 7.1
5085
d= 0,ls=0.0,diis 2 -2.0235053491 -3.41D-02 3.36D-02 8.44D-03 7.1
5087
d= 0,ls=0.0,diis 3 -2.0247486769 -1.24D-03 4.26D-04 1.71D-06 7.2
5089
d= 0,ls=0.0,diis 4 -2.0247488230 -1.46D-07 6.22D-05 1.58D-08 7.2
5091
d= 0,ls=0.0,diis 5 -2.0247488253 -2.34D-09 3.67D-06 4.23D-11 7.2
5095
Total DFT energy = -2.024748825325
5096
One electron energy = -2.422142058872
5097
Coulomb energy = 1.330212607628
5098
Exchange-Corr. energy = -0.932819374081
5099
Nuclear repulsion energy = 0.000000000000
5101
Numeric. integr. density = 1.999999211955
5103
Total iterative time = 0.2s
5107
DFT Final Alpha Molecular Orbital Analysis
5108
------------------------------------------
5110
Vector 1 Occ=1.000000D+00 E=-1.585970D+00
5111
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
5112
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5113
----- ------------ --------------- ----- ------------ ---------------
5114
3 0.523162 1 He s 2 0.402992 1 He s
5116
Vector 2 Occ=1.000000D+00 E= 1.704888D-03
5117
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
5118
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5119
----- ------------ --------------- ----- ------------ ---------------
5120
4 1.484464 1 He s 3 -0.910912 1 He s
5122
Vector 3 Occ=0.000000D+00 E= 2.819079D+00
5123
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01
5124
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5125
----- ------------ --------------- ----- ------------ ---------------
5126
3 2.297373 1 He s 2 -1.574277 1 He s
5129
Vector 4 Occ=0.000000D+00 E= 1.700142D+01
5130
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
5131
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5132
----- ------------ --------------- ----- ------------ ---------------
5133
2 1.956027 1 He s 1 -1.564718 1 He s
5134
3 -1.182444 1 He s 4 0.386473 1 He s
5137
DFT Final Beta Molecular Orbital Analysis
5138
-----------------------------------------
5140
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
5141
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
5142
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5143
----- ------------ --------------- ----- ------------ ---------------
5144
3 0.534436 1 He s 2 0.393903 1 He s
5146
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
5147
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
5148
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5149
----- ------------ --------------- ----- ------------ ---------------
5150
4 1.425783 1 He s 3 -0.779137 1 He s
5153
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
5154
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
5155
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5156
----- ------------ --------------- ----- ------------ ---------------
5157
3 2.326776 1 He s 2 -1.542767 1 He s
5160
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
5161
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
5162
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5163
----- ------------ --------------- ----- ------------ ---------------
5164
2 1.976638 1 He s 1 -1.563709 1 He s
5165
3 -1.213669 1 He s 4 0.400374 1 He s
5168
alpha - beta orbital overlaps
5169
-----------------------------
5174
overlap 1.000 0.998 0.998 1.000
5176
--------------------------
5177
Expectation value of S2:
5178
--------------------------
5179
<S2> = 2.0000 (Exact = 2.0000)
5182
Task times cpu: 0.2s wall: 0.2s
5189
xc_inp: hfexch multiplicative factor not found.
5195
int_init: cando_txs set to always be F
5196
Caching 1-el integrals
5200
SCF calculation type: DFT
5201
Wavefunction type: spin polarized.
5203
No. of electrons : 2
5207
Spin multiplicity: 3
5208
Use of symmetry is: off; symmetry adaption is: off
5209
Maximum number of iterations: 30
5210
AO basis - number of functions: 4
5212
Convergence on energy requested: 1.00D-06
5213
Convergence on density requested: 1.00D-05
5214
Convergence on gradient requested: 5.00D-04
5218
Hartree-Fock (Exact) Exchange 1.000
5219
VWN I RPA Correlation Functional 1.000 local
5223
Grid used for XC integration: medium
5224
Radial quadrature: Mura-Knowles
5225
Angular quadrature: Lebedev.
5226
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
5227
--- ---------- --------- --------- ---------
5230
Number of quadrature shells: 49
5231
Spatial weights used: Erf1
5233
Convergence Information
5234
-----------------------
5235
Convergence aids based upon iterative change in
5236
total energy or number of iterations.
5237
Levelshifting, if invoked, occurs when the
5238
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
5239
DIIS, if invoked, will attempt to extrapolate
5240
using up to (NFOCK): 10 stored Fock matrices.
5242
Damping( 0%) Levelshifting(0.5) DIIS
5243
--------------- ------------------- ---------------
5244
dE on: start ASAP start
5245
dE off: 2 iters 30 iters 30 iters
5248
Screening Tolerance Information
5249
-------------------------------
5250
Density screening/tol_rho: 1.00D-10
5251
AO Gaussian exp screening on grid/accAOfunc: 14
5252
CD Gaussian exp screening on grid/accCDfunc: 20
5253
XC Gaussian exp screening on grid/accXCfunc: 20
5254
Schwarz screening/accCoul: 1.00D-08
5257
Superposition of Atomic Density Guess
5258
-------------------------------------
5260
Sum of atomic energies: -2.86104912
5262
Non-variational initial energy
5263
------------------------------
5265
Total energy = -2.861049
5266
1-e energy = -3.886256
5267
2-e energy = 1.025207
5271
Time after variat. SCF: 7.3
5272
Time prior to 1st pass: 7.3
5274
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
5275
Record size in doubles = 12289 No. of grid_pts per rec = 3070
5276
Max. records in memory = 9 Max. recs in file = 56063
5279
Memory utilization after 1st SCF pass:
5280
Heap Space remaining (MW): 13.00 12996173
5281
Stack Space remaining (MW): 13.11 13107061
5283
convergence iter energy DeltaE RMS-Dens Diis-err time
5284
---------------- ----- ----------------- --------- --------- --------- ------
5285
d= 0,ls=0.0,diis 1 -2.0262638387 -2.03D+00 1.71D-01 2.25D-01 7.3
5288
d= 0,ls=0.0,diis 2 -2.0606252933 -3.44D-02 3.38D-02 8.51D-03 7.4
5290
d= 0,ls=0.0,diis 3 -2.0618789930 -1.25D-03 4.29D-04 1.73D-06 7.4
5292
d= 0,ls=0.0,diis 4 -2.0618791410 -1.48D-07 6.27D-05 1.61D-08 7.4
5294
d= 0,ls=0.0,diis 5 -2.0618791434 -2.38D-09 3.72D-06 4.33D-11 7.4
5298
Total DFT energy = -2.061879143406
5299
One electron energy = -2.422216551073
5300
Coulomb energy = 1.330552371181
5301
Exchange-Corr. energy = -0.970214963514
5302
Nuclear repulsion energy = 0.000000000000
5304
Numeric. integr. density = 1.999999212311
5306
Total iterative time = 0.2s
5310
DFT Final Alpha Molecular Orbital Analysis
5311
------------------------------------------
5313
Vector 1 Occ=1.000000D+00 E=-1.606605D+00
5314
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
5315
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5316
----- ------------ --------------- ----- ------------ ---------------
5317
3 0.523032 1 He s 2 0.403358 1 He s
5319
Vector 2 Occ=1.000000D+00 E=-1.653317D-02
5320
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
5321
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5322
----- ------------ --------------- ----- ------------ ---------------
5323
4 1.484148 1 He s 3 -0.909884 1 He s
5325
Vector 3 Occ=0.000000D+00 E= 2.799416D+00
5326
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01
5327
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5328
----- ------------ --------------- ----- ------------ ---------------
5329
3 2.297748 1 He s 2 -1.574050 1 He s
5332
Vector 4 Occ=0.000000D+00 E= 1.698039D+01
5333
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
5334
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5335
----- ------------ --------------- ----- ------------ ---------------
5336
2 1.956117 1 He s 1 -1.564713 1 He s
5337
3 -1.182563 1 He s 4 0.386528 1 He s
5340
DFT Final Beta Molecular Orbital Analysis
5341
-----------------------------------------
5343
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
5344
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
5345
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5346
----- ------------ --------------- ----- ------------ ---------------
5347
3 0.534436 1 He s 2 0.393903 1 He s
5349
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
5350
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
5351
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5352
----- ------------ --------------- ----- ------------ ---------------
5353
4 1.425783 1 He s 3 -0.779137 1 He s
5356
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
5357
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
5358
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5359
----- ------------ --------------- ----- ------------ ---------------
5360
3 2.326776 1 He s 2 -1.542767 1 He s
5363
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
5364
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
5365
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5366
----- ------------ --------------- ----- ------------ ---------------
5367
2 1.976638 1 He s 1 -1.563709 1 He s
5368
3 -1.213669 1 He s 4 0.400374 1 He s
5371
alpha - beta orbital overlaps
5372
-----------------------------
5377
overlap 1.000 0.998 0.998 1.000
5379
--------------------------
5380
Expectation value of S2:
5381
--------------------------
5382
<S2> = 2.0000 (Exact = 2.0000)
5385
Task times cpu: 0.2s wall: 0.2s
5392
xc_inp: hfexch multiplicative factor not found.
5398
int_init: cando_txs set to always be F
5399
Caching 1-el integrals
5403
SCF calculation type: DFT
5404
Wavefunction type: spin polarized.
5406
No. of electrons : 2
5410
Spin multiplicity: 3
5411
Use of symmetry is: off; symmetry adaption is: off
5412
Maximum number of iterations: 30
5413
AO basis - number of functions: 4
5415
Convergence on energy requested: 1.00D-06
5416
Convergence on density requested: 1.00D-05
5417
Convergence on gradient requested: 5.00D-04
5421
Hartree-Fock (Exact) Exchange 1.000
5422
VWN II Correlation Functional 1.000 local
5426
Grid used for XC integration: medium
5427
Radial quadrature: Mura-Knowles
5428
Angular quadrature: Lebedev.
5429
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
5430
--- ---------- --------- --------- ---------
5433
Number of quadrature shells: 49
5434
Spatial weights used: Erf1
5436
Convergence Information
5437
-----------------------
5438
Convergence aids based upon iterative change in
5439
total energy or number of iterations.
5440
Levelshifting, if invoked, occurs when the
5441
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
5442
DIIS, if invoked, will attempt to extrapolate
5443
using up to (NFOCK): 10 stored Fock matrices.
5445
Damping( 0%) Levelshifting(0.5) DIIS
5446
--------------- ------------------- ---------------
5447
dE on: start ASAP start
5448
dE off: 2 iters 30 iters 30 iters
5451
Screening Tolerance Information
5452
-------------------------------
5453
Density screening/tol_rho: 1.00D-10
5454
AO Gaussian exp screening on grid/accAOfunc: 14
5455
CD Gaussian exp screening on grid/accCDfunc: 20
5456
XC Gaussian exp screening on grid/accXCfunc: 20
5457
Schwarz screening/accCoul: 1.00D-08
5460
Superposition of Atomic Density Guess
5461
-------------------------------------
5463
Sum of atomic energies: -2.86104912
5465
Non-variational initial energy
5466
------------------------------
5468
Total energy = -2.861049
5469
1-e energy = -3.886256
5470
2-e energy = 1.025207
5474
Time after variat. SCF: 7.5
5475
Time prior to 1st pass: 7.5
5477
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
5478
Record size in doubles = 12289 No. of grid_pts per rec = 3070
5479
Max. records in memory = 9 Max. recs in file = 56063
5482
Memory utilization after 1st SCF pass:
5483
Heap Space remaining (MW): 13.00 12996173
5484
Stack Space remaining (MW): 13.11 13107061
5486
convergence iter energy DeltaE RMS-Dens Diis-err time
5487
---------------- ----- ----------------- --------- --------- --------- ------
5488
d= 0,ls=0.0,diis 1 -1.9893792763 -1.99D+00 1.70D-01 2.24D-01 7.5
5491
d= 0,ls=0.0,diis 2 -2.0235053491 -3.41D-02 3.36D-02 8.44D-03 7.6
5493
d= 0,ls=0.0,diis 3 -2.0247486769 -1.24D-03 4.26D-04 1.71D-06 7.6
5495
d= 0,ls=0.0,diis 4 -2.0247488230 -1.46D-07 6.22D-05 1.58D-08 7.7
5497
d= 0,ls=0.0,diis 5 -2.0247488253 -2.34D-09 3.67D-06 4.23D-11 7.7
5501
Total DFT energy = -2.024748825325
5502
One electron energy = -2.422142058872
5503
Coulomb energy = 1.330212607628
5504
Exchange-Corr. energy = -0.932819374081
5505
Nuclear repulsion energy = 0.000000000000
5507
Numeric. integr. density = 1.999999211955
5509
Total iterative time = 0.2s
5513
DFT Final Alpha Molecular Orbital Analysis
5514
------------------------------------------
5516
Vector 1 Occ=1.000000D+00 E=-1.585970D+00
5517
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
5518
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5519
----- ------------ --------------- ----- ------------ ---------------
5520
3 0.523162 1 He s 2 0.402992 1 He s
5522
Vector 2 Occ=1.000000D+00 E= 1.704888D-03
5523
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
5524
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5525
----- ------------ --------------- ----- ------------ ---------------
5526
4 1.484464 1 He s 3 -0.910912 1 He s
5528
Vector 3 Occ=0.000000D+00 E= 2.819079D+00
5529
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01
5530
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5531
----- ------------ --------------- ----- ------------ ---------------
5532
3 2.297373 1 He s 2 -1.574277 1 He s
5535
Vector 4 Occ=0.000000D+00 E= 1.700142D+01
5536
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
5537
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5538
----- ------------ --------------- ----- ------------ ---------------
5539
2 1.956027 1 He s 1 -1.564718 1 He s
5540
3 -1.182444 1 He s 4 0.386473 1 He s
5543
DFT Final Beta Molecular Orbital Analysis
5544
-----------------------------------------
5546
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
5547
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
5548
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5549
----- ------------ --------------- ----- ------------ ---------------
5550
3 0.534436 1 He s 2 0.393903 1 He s
5552
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
5553
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
5554
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5555
----- ------------ --------------- ----- ------------ ---------------
5556
4 1.425783 1 He s 3 -0.779137 1 He s
5559
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
5560
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
5561
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5562
----- ------------ --------------- ----- ------------ ---------------
5563
3 2.326776 1 He s 2 -1.542767 1 He s
5566
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
5567
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
5568
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5569
----- ------------ --------------- ----- ------------ ---------------
5570
2 1.976638 1 He s 1 -1.563709 1 He s
5571
3 -1.213669 1 He s 4 0.400374 1 He s
5574
alpha - beta orbital overlaps
5575
-----------------------------
5580
overlap 1.000 0.998 0.998 1.000
5582
--------------------------
5583
Expectation value of S2:
5584
--------------------------
5585
<S2> = 2.0000 (Exact = 2.0000)
5588
Task times cpu: 0.2s wall: 0.3s
5595
xc_inp: hfexch multiplicative factor not found.
5601
int_init: cando_txs set to always be F
5602
Caching 1-el integrals
5606
SCF calculation type: DFT
5607
Wavefunction type: spin polarized.
5609
No. of electrons : 2
5613
Spin multiplicity: 3
5614
Use of symmetry is: off; symmetry adaption is: off
5615
Maximum number of iterations: 30
5616
AO basis - number of functions: 4
5618
Convergence on energy requested: 1.00D-06
5619
Convergence on density requested: 1.00D-05
5620
Convergence on gradient requested: 5.00D-04
5624
Hartree-Fock (Exact) Exchange 1.000
5625
VWN III Correlation Functional 1.000 local
5629
Grid used for XC integration: medium
5630
Radial quadrature: Mura-Knowles
5631
Angular quadrature: Lebedev.
5632
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
5633
--- ---------- --------- --------- ---------
5636
Number of quadrature shells: 49
5637
Spatial weights used: Erf1
5639
Convergence Information
5640
-----------------------
5641
Convergence aids based upon iterative change in
5642
total energy or number of iterations.
5643
Levelshifting, if invoked, occurs when the
5644
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
5645
DIIS, if invoked, will attempt to extrapolate
5646
using up to (NFOCK): 10 stored Fock matrices.
5648
Damping( 0%) Levelshifting(0.5) DIIS
5649
--------------- ------------------- ---------------
5650
dE on: start ASAP start
5651
dE off: 2 iters 30 iters 30 iters
5654
Screening Tolerance Information
5655
-------------------------------
5656
Density screening/tol_rho: 1.00D-10
5657
AO Gaussian exp screening on grid/accAOfunc: 14
5658
CD Gaussian exp screening on grid/accCDfunc: 20
5659
XC Gaussian exp screening on grid/accXCfunc: 20
5660
Schwarz screening/accCoul: 1.00D-08
5663
Superposition of Atomic Density Guess
5664
-------------------------------------
5666
Sum of atomic energies: -2.86104912
5668
Non-variational initial energy
5669
------------------------------
5671
Total energy = -2.861049
5672
1-e energy = -3.886256
5673
2-e energy = 1.025207
5677
Time after variat. SCF: 7.7
5678
Time prior to 1st pass: 7.7
5680
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
5681
Record size in doubles = 12289 No. of grid_pts per rec = 3070
5682
Max. records in memory = 9 Max. recs in file = 56063
5685
Memory utilization after 1st SCF pass:
5686
Heap Space remaining (MW): 13.00 12996173
5687
Stack Space remaining (MW): 13.11 13107061
5689
convergence iter energy DeltaE RMS-Dens Diis-err time
5690
---------------- ----- ----------------- --------- --------- --------- ------
5691
d= 0,ls=0.0,diis 1 -1.9893792763 -1.99D+00 1.70D-01 2.24D-01 7.8
5694
d= 0,ls=0.0,diis 2 -2.0235053491 -3.41D-02 3.36D-02 8.44D-03 7.8
5696
d= 0,ls=0.0,diis 3 -2.0247486769 -1.24D-03 4.26D-04 1.71D-06 7.9
5698
d= 0,ls=0.0,diis 4 -2.0247488230 -1.46D-07 6.22D-05 1.58D-08 7.9
5700
d= 0,ls=0.0,diis 5 -2.0247488253 -2.34D-09 3.67D-06 4.23D-11 7.9
5704
Total DFT energy = -2.024748825325
5705
One electron energy = -2.422142058872
5706
Coulomb energy = 1.330212607628
5707
Exchange-Corr. energy = -0.932819374081
5708
Nuclear repulsion energy = 0.000000000000
5710
Numeric. integr. density = 1.999999211955
5712
Total iterative time = 0.2s
5716
DFT Final Alpha Molecular Orbital Analysis
5717
------------------------------------------
5719
Vector 1 Occ=1.000000D+00 E=-1.585970D+00
5720
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
5721
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5722
----- ------------ --------------- ----- ------------ ---------------
5723
3 0.523162 1 He s 2 0.402992 1 He s
5725
Vector 2 Occ=1.000000D+00 E= 1.704888D-03
5726
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
5727
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5728
----- ------------ --------------- ----- ------------ ---------------
5729
4 1.484464 1 He s 3 -0.910912 1 He s
5731
Vector 3 Occ=0.000000D+00 E= 2.819079D+00
5732
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01
5733
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5734
----- ------------ --------------- ----- ------------ ---------------
5735
3 2.297373 1 He s 2 -1.574277 1 He s
5738
Vector 4 Occ=0.000000D+00 E= 1.700142D+01
5739
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
5740
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5741
----- ------------ --------------- ----- ------------ ---------------
5742
2 1.956027 1 He s 1 -1.564718 1 He s
5743
3 -1.182444 1 He s 4 0.386473 1 He s
5746
DFT Final Beta Molecular Orbital Analysis
5747
-----------------------------------------
5749
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
5750
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
5751
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5752
----- ------------ --------------- ----- ------------ ---------------
5753
3 0.534436 1 He s 2 0.393903 1 He s
5755
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
5756
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
5757
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5758
----- ------------ --------------- ----- ------------ ---------------
5759
4 1.425783 1 He s 3 -0.779137 1 He s
5762
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
5763
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
5764
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5765
----- ------------ --------------- ----- ------------ ---------------
5766
3 2.326776 1 He s 2 -1.542767 1 He s
5769
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
5770
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
5771
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5772
----- ------------ --------------- ----- ------------ ---------------
5773
2 1.976638 1 He s 1 -1.563709 1 He s
5774
3 -1.213669 1 He s 4 0.400374 1 He s
5777
alpha - beta orbital overlaps
5778
-----------------------------
5783
overlap 1.000 0.998 0.998 1.000
5785
--------------------------
5786
Expectation value of S2:
5787
--------------------------
5788
<S2> = 2.0000 (Exact = 2.0000)
5791
Task times cpu: 0.2s wall: 0.3s
5798
xc_inp: hfexch multiplicative factor not found.
5804
int_init: cando_txs set to always be F
5805
Caching 1-el integrals
5809
SCF calculation type: DFT
5810
Wavefunction type: spin polarized.
5812
No. of electrons : 2
5816
Spin multiplicity: 3
5817
Use of symmetry is: off; symmetry adaption is: off
5818
Maximum number of iterations: 30
5819
AO basis - number of functions: 4
5821
Convergence on energy requested: 1.00D-06
5822
Convergence on density requested: 1.00D-05
5823
Convergence on gradient requested: 5.00D-04
5827
Hartree-Fock (Exact) Exchange 1.000
5828
VWN IV Correlation Functional 1.000 local
5832
Grid used for XC integration: medium
5833
Radial quadrature: Mura-Knowles
5834
Angular quadrature: Lebedev.
5835
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
5836
--- ---------- --------- --------- ---------
5839
Number of quadrature shells: 49
5840
Spatial weights used: Erf1
5842
Convergence Information
5843
-----------------------
5844
Convergence aids based upon iterative change in
5845
total energy or number of iterations.
5846
Levelshifting, if invoked, occurs when the
5847
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
5848
DIIS, if invoked, will attempt to extrapolate
5849
using up to (NFOCK): 10 stored Fock matrices.
5851
Damping( 0%) Levelshifting(0.5) DIIS
5852
--------------- ------------------- ---------------
5853
dE on: start ASAP start
5854
dE off: 2 iters 30 iters 30 iters
5857
Screening Tolerance Information
5858
-------------------------------
5859
Density screening/tol_rho: 1.00D-10
5860
AO Gaussian exp screening on grid/accAOfunc: 14
5861
CD Gaussian exp screening on grid/accCDfunc: 20
5862
XC Gaussian exp screening on grid/accXCfunc: 20
5863
Schwarz screening/accCoul: 1.00D-08
5866
Superposition of Atomic Density Guess
5867
-------------------------------------
5869
Sum of atomic energies: -2.86104912
5871
Non-variational initial energy
5872
------------------------------
5874
Total energy = -2.861049
5875
1-e energy = -3.886256
5876
2-e energy = 1.025207
5880
Time after variat. SCF: 8.0
5881
Time prior to 1st pass: 8.0
5883
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
5884
Record size in doubles = 12289 No. of grid_pts per rec = 3070
5885
Max. records in memory = 9 Max. recs in file = 56063
5888
Memory utilization after 1st SCF pass:
5889
Heap Space remaining (MW): 13.00 12996173
5890
Stack Space remaining (MW): 13.11 13107061
5892
convergence iter energy DeltaE RMS-Dens Diis-err time
5893
---------------- ----- ----------------- --------- --------- --------- ------
5894
d= 0,ls=0.0,diis 1 -1.9893792763 -1.99D+00 1.70D-01 2.24D-01 8.0
5897
d= 0,ls=0.0,diis 2 -2.0235053491 -3.41D-02 3.36D-02 8.44D-03 8.1
5899
d= 0,ls=0.0,diis 3 -2.0247486769 -1.24D-03 4.26D-04 1.71D-06 8.1
5901
d= 0,ls=0.0,diis 4 -2.0247488230 -1.46D-07 6.22D-05 1.58D-08 8.1
5903
d= 0,ls=0.0,diis 5 -2.0247488253 -2.34D-09 3.67D-06 4.23D-11 8.2
5907
Total DFT energy = -2.024748825325
5908
One electron energy = -2.422142058872
5909
Coulomb energy = 1.330212607628
5910
Exchange-Corr. energy = -0.932819374081
5911
Nuclear repulsion energy = 0.000000000000
5913
Numeric. integr. density = 1.999999211955
5915
Total iterative time = 0.2s
5919
DFT Final Alpha Molecular Orbital Analysis
5920
------------------------------------------
5922
Vector 1 Occ=1.000000D+00 E=-1.585970D+00
5923
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
5924
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5925
----- ------------ --------------- ----- ------------ ---------------
5926
3 0.523162 1 He s 2 0.402992 1 He s
5928
Vector 2 Occ=1.000000D+00 E= 1.704888D-03
5929
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
5930
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5931
----- ------------ --------------- ----- ------------ ---------------
5932
4 1.484464 1 He s 3 -0.910912 1 He s
5934
Vector 3 Occ=0.000000D+00 E= 2.819079D+00
5935
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01
5936
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5937
----- ------------ --------------- ----- ------------ ---------------
5938
3 2.297373 1 He s 2 -1.574277 1 He s
5941
Vector 4 Occ=0.000000D+00 E= 1.700142D+01
5942
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
5943
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5944
----- ------------ --------------- ----- ------------ ---------------
5945
2 1.956027 1 He s 1 -1.564718 1 He s
5946
3 -1.182444 1 He s 4 0.386473 1 He s
5949
DFT Final Beta Molecular Orbital Analysis
5950
-----------------------------------------
5952
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
5953
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
5954
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5955
----- ------------ --------------- ----- ------------ ---------------
5956
3 0.534436 1 He s 2 0.393903 1 He s
5958
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
5959
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
5960
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5961
----- ------------ --------------- ----- ------------ ---------------
5962
4 1.425783 1 He s 3 -0.779137 1 He s
5965
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
5966
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
5967
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5968
----- ------------ --------------- ----- ------------ ---------------
5969
3 2.326776 1 He s 2 -1.542767 1 He s
5972
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
5973
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
5974
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5975
----- ------------ --------------- ----- ------------ ---------------
5976
2 1.976638 1 He s 1 -1.563709 1 He s
5977
3 -1.213669 1 He s 4 0.400374 1 He s
5980
alpha - beta orbital overlaps
5981
-----------------------------
5986
overlap 1.000 0.998 0.998 1.000
5988
--------------------------
5989
Expectation value of S2:
5990
--------------------------
5991
<S2> = 2.0000 (Exact = 2.0000)
5994
Task times cpu: 0.2s wall: 0.2s
6001
xc_inp: hfexch multiplicative factor not found.
6007
int_init: cando_txs set to always be F
6008
Caching 1-el integrals
6012
SCF calculation type: DFT
6013
Wavefunction type: spin polarized.
6015
No. of electrons : 2
6019
Spin multiplicity: 3
6020
Use of symmetry is: off; symmetry adaption is: off
6021
Maximum number of iterations: 30
6022
AO basis - number of functions: 4
6024
Convergence on energy requested: 1.00D-06
6025
Convergence on density requested: 1.00D-05
6026
Convergence on gradient requested: 5.00D-04
6030
Hartree-Fock (Exact) Exchange 1.000
6031
VWN V Correlation Functional 1.000 local
6035
Grid used for XC integration: medium
6036
Radial quadrature: Mura-Knowles
6037
Angular quadrature: Lebedev.
6038
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
6039
--- ---------- --------- --------- ---------
6042
Number of quadrature shells: 49
6043
Spatial weights used: Erf1
6045
Convergence Information
6046
-----------------------
6047
Convergence aids based upon iterative change in
6048
total energy or number of iterations.
6049
Levelshifting, if invoked, occurs when the
6050
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
6051
DIIS, if invoked, will attempt to extrapolate
6052
using up to (NFOCK): 10 stored Fock matrices.
6054
Damping( 0%) Levelshifting(0.5) DIIS
6055
--------------- ------------------- ---------------
6056
dE on: start ASAP start
6057
dE off: 2 iters 30 iters 30 iters
6060
Screening Tolerance Information
6061
-------------------------------
6062
Density screening/tol_rho: 1.00D-10
6063
AO Gaussian exp screening on grid/accAOfunc: 14
6064
CD Gaussian exp screening on grid/accCDfunc: 20
6065
XC Gaussian exp screening on grid/accXCfunc: 20
6066
Schwarz screening/accCoul: 1.00D-08
6069
Superposition of Atomic Density Guess
6070
-------------------------------------
6072
Sum of atomic energies: -2.86104912
6074
Non-variational initial energy
6075
------------------------------
6077
Total energy = -2.861049
6078
1-e energy = -3.886256
6079
2-e energy = 1.025207
6083
Time after variat. SCF: 8.2
6084
Time prior to 1st pass: 8.2
6086
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
6087
Record size in doubles = 12289 No. of grid_pts per rec = 3070
6088
Max. records in memory = 9 Max. recs in file = 56063
6091
Memory utilization after 1st SCF pass:
6092
Heap Space remaining (MW): 13.00 12996173
6093
Stack Space remaining (MW): 13.11 13107061
6095
convergence iter energy DeltaE RMS-Dens Diis-err time
6096
---------------- ----- ----------------- --------- --------- --------- ------
6097
d= 0,ls=0.0,diis 1 -1.9893792763 -1.99D+00 1.70D-01 2.24D-01 8.2
6100
d= 0,ls=0.0,diis 2 -2.0235053491 -3.41D-02 3.36D-02 8.44D-03 8.3
6102
d= 0,ls=0.0,diis 3 -2.0247486769 -1.24D-03 4.26D-04 1.71D-06 8.3
6104
d= 0,ls=0.0,diis 4 -2.0247488230 -1.46D-07 6.22D-05 1.58D-08 8.4
6106
d= 0,ls=0.0,diis 5 -2.0247488253 -2.34D-09 3.67D-06 4.23D-11 8.4
6110
Total DFT energy = -2.024748825325
6111
One electron energy = -2.422142058872
6112
Coulomb energy = 1.330212607628
6113
Exchange-Corr. energy = -0.932819374081
6114
Nuclear repulsion energy = 0.000000000000
6116
Numeric. integr. density = 1.999999211955
6118
Total iterative time = 0.2s
6122
DFT Final Alpha Molecular Orbital Analysis
6123
------------------------------------------
6125
Vector 1 Occ=1.000000D+00 E=-1.585970D+00
6126
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
6127
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6128
----- ------------ --------------- ----- ------------ ---------------
6129
3 0.523162 1 He s 2 0.402992 1 He s
6131
Vector 2 Occ=1.000000D+00 E= 1.704888D-03
6132
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
6133
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6134
----- ------------ --------------- ----- ------------ ---------------
6135
4 1.484464 1 He s 3 -0.910912 1 He s
6137
Vector 3 Occ=0.000000D+00 E= 2.819079D+00
6138
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01
6139
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6140
----- ------------ --------------- ----- ------------ ---------------
6141
3 2.297373 1 He s 2 -1.574277 1 He s
6144
Vector 4 Occ=0.000000D+00 E= 1.700142D+01
6145
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
6146
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6147
----- ------------ --------------- ----- ------------ ---------------
6148
2 1.956027 1 He s 1 -1.564718 1 He s
6149
3 -1.182444 1 He s 4 0.386473 1 He s
6152
DFT Final Beta Molecular Orbital Analysis
6153
-----------------------------------------
6155
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
6156
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
6157
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6158
----- ------------ --------------- ----- ------------ ---------------
6159
3 0.534436 1 He s 2 0.393903 1 He s
6161
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
6162
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
6163
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6164
----- ------------ --------------- ----- ------------ ---------------
6165
4 1.425783 1 He s 3 -0.779137 1 He s
6168
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
6169
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
6170
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6171
----- ------------ --------------- ----- ------------ ---------------
6172
3 2.326776 1 He s 2 -1.542767 1 He s
6175
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
6176
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
6177
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6178
----- ------------ --------------- ----- ------------ ---------------
6179
2 1.976638 1 He s 1 -1.563709 1 He s
6180
3 -1.213669 1 He s 4 0.400374 1 He s
6183
alpha - beta orbital overlaps
6184
-----------------------------
6189
overlap 1.000 0.998 0.998 1.000
6191
--------------------------
6192
Expectation value of S2:
6193
--------------------------
6194
<S2> = 2.0000 (Exact = 2.0000)
6197
Task times cpu: 0.2s wall: 0.2s
6204
xc_inp: hfexch multiplicative factor not found.
6210
int_init: cando_txs set to always be F
6211
Caching 1-el integrals
6215
SCF calculation type: DFT
6216
Wavefunction type: spin polarized.
6218
No. of electrons : 2
6222
Spin multiplicity: 3
6223
Use of symmetry is: off; symmetry adaption is: off
6224
Maximum number of iterations: 30
6225
AO basis - number of functions: 4
6227
Convergence on energy requested: 1.00D-06
6228
Convergence on density requested: 1.00D-05
6229
Convergence on gradient requested: 5.00D-04
6233
Hartree-Fock (Exact) Exchange 1.000
6234
Perdew 1991 LDA Correlation Functional 1.000 local
6238
Grid used for XC integration: medium
6239
Radial quadrature: Mura-Knowles
6240
Angular quadrature: Lebedev.
6241
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
6242
--- ---------- --------- --------- ---------
6245
Number of quadrature shells: 49
6246
Spatial weights used: Erf1
6248
Convergence Information
6249
-----------------------
6250
Convergence aids based upon iterative change in
6251
total energy or number of iterations.
6252
Levelshifting, if invoked, occurs when the
6253
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
6254
DIIS, if invoked, will attempt to extrapolate
6255
using up to (NFOCK): 10 stored Fock matrices.
6257
Damping( 0%) Levelshifting(0.5) DIIS
6258
--------------- ------------------- ---------------
6259
dE on: start ASAP start
6260
dE off: 2 iters 30 iters 30 iters
6263
Screening Tolerance Information
6264
-------------------------------
6265
Density screening/tol_rho: 1.00D-10
6266
AO Gaussian exp screening on grid/accAOfunc: 14
6267
CD Gaussian exp screening on grid/accCDfunc: 20
6268
XC Gaussian exp screening on grid/accXCfunc: 20
6269
Schwarz screening/accCoul: 1.00D-08
6272
Superposition of Atomic Density Guess
6273
-------------------------------------
6275
Sum of atomic energies: -2.86104912
6277
Non-variational initial energy
6278
------------------------------
6280
Total energy = -2.861049
6281
1-e energy = -3.886256
6282
2-e energy = 1.025207
6286
Time after variat. SCF: 8.4
6287
Time prior to 1st pass: 8.4
6289
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
6290
Record size in doubles = 12289 No. of grid_pts per rec = 3070
6291
Max. records in memory = 9 Max. recs in file = 56063
6294
Memory utilization after 1st SCF pass:
6295
Heap Space remaining (MW): 13.00 12996173
6296
Stack Space remaining (MW): 13.11 13107061
6298
convergence iter energy DeltaE RMS-Dens Diis-err time
6299
---------------- ----- ----------------- --------- --------- --------- ------
6300
d= 0,ls=0.0,diis 1 -1.9894714381 -1.99D+00 1.70D-01 2.24D-01 8.5
6303
d= 0,ls=0.0,diis 2 -2.0235991285 -3.41D-02 3.36D-02 8.44D-03 8.5
6305
d= 0,ls=0.0,diis 3 -2.0248425262 -1.24D-03 4.26D-04 1.71D-06 8.5
6307
d= 0,ls=0.0,diis 4 -2.0248426723 -1.46D-07 6.22D-05 1.58D-08 8.6
6309
d= 0,ls=0.0,diis 5 -2.0248426746 -2.34D-09 3.67D-06 4.23D-11 8.6
6313
Total DFT energy = -2.024842674635
6314
One electron energy = -2.422142821779
6315
Coulomb energy = 1.330215099547
6316
Exchange-Corr. energy = -0.932914952403
6317
Nuclear repulsion energy = 0.000000000000
6319
Numeric. integr. density = 1.999999211958
6321
Total iterative time = 0.2s
6325
DFT Final Alpha Molecular Orbital Analysis
6326
------------------------------------------
6328
Vector 1 Occ=1.000000D+00 E=-1.586035D+00
6329
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
6330
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6331
----- ------------ --------------- ----- ------------ ---------------
6332
3 0.523162 1 He s 2 0.402993 1 He s
6334
Vector 2 Occ=1.000000D+00 E= 1.658143D-03
6335
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
6336
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6337
----- ------------ --------------- ----- ------------ ---------------
6338
4 1.484461 1 He s 3 -0.910902 1 He s
6340
Vector 3 Occ=0.000000D+00 E= 2.819020D+00
6341
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01
6342
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6343
----- ------------ --------------- ----- ------------ ---------------
6344
3 2.297376 1 He s 2 -1.574275 1 He s
6347
Vector 4 Occ=0.000000D+00 E= 1.700135D+01
6348
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
6349
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6350
----- ------------ --------------- ----- ------------ ---------------
6351
2 1.956028 1 He s 1 -1.564718 1 He s
6352
3 -1.182445 1 He s 4 0.386473 1 He s
6355
DFT Final Beta Molecular Orbital Analysis
6356
-----------------------------------------
6358
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
6359
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
6360
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6361
----- ------------ --------------- ----- ------------ ---------------
6362
3 0.534436 1 He s 2 0.393903 1 He s
6364
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
6365
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
6366
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6367
----- ------------ --------------- ----- ------------ ---------------
6368
4 1.425783 1 He s 3 -0.779137 1 He s
6371
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
6372
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
6373
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6374
----- ------------ --------------- ----- ------------ ---------------
6375
3 2.326776 1 He s 2 -1.542767 1 He s
6378
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
6379
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
6380
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6381
----- ------------ --------------- ----- ------------ ---------------
6382
2 1.976638 1 He s 1 -1.563709 1 He s
6383
3 -1.213669 1 He s 4 0.400374 1 He s
6386
alpha - beta orbital overlaps
6387
-----------------------------
6392
overlap 1.000 0.998 0.998 1.000
6394
--------------------------
6395
Expectation value of S2:
6396
--------------------------
6397
<S2> = 2.0000 (Exact = 2.0000)
6400
Task times cpu: 0.2s wall: 0.2s
6407
xc_inp: hfexch multiplicative factor not found.
6413
int_init: cando_txs set to always be F
6414
Caching 1-el integrals
6418
SCF calculation type: DFT
6419
Wavefunction type: spin polarized.
6421
No. of electrons : 2
6425
Spin multiplicity: 3
6426
Use of symmetry is: off; symmetry adaption is: off
6427
Maximum number of iterations: 30
6428
AO basis - number of functions: 4
6430
Convergence on energy requested: 1.00D-06
6431
Convergence on density requested: 1.00D-05
6432
Convergence on gradient requested: 5.00D-04
6436
Hartree-Fock (Exact) Exchange 1.000
6437
Lee-Yang-Parr Correlation Functional 1.000
6441
Grid used for XC integration: medium
6442
Radial quadrature: Mura-Knowles
6443
Angular quadrature: Lebedev.
6444
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
6445
--- ---------- --------- --------- ---------
6448
Number of quadrature shells: 49
6449
Spatial weights used: Erf1
6451
Convergence Information
6452
-----------------------
6453
Convergence aids based upon iterative change in
6454
total energy or number of iterations.
6455
Levelshifting, if invoked, occurs when the
6456
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
6457
DIIS, if invoked, will attempt to extrapolate
6458
using up to (NFOCK): 10 stored Fock matrices.
6460
Damping( 0%) Levelshifting(0.5) DIIS
6461
--------------- ------------------- ---------------
6462
dE on: start ASAP start
6463
dE off: 2 iters 30 iters 30 iters
6466
Screening Tolerance Information
6467
-------------------------------
6468
Density screening/tol_rho: 1.00D-10
6469
AO Gaussian exp screening on grid/accAOfunc: 14
6470
CD Gaussian exp screening on grid/accCDfunc: 20
6471
XC Gaussian exp screening on grid/accXCfunc: 20
6472
Schwarz screening/accCoul: 1.00D-08
6475
Superposition of Atomic Density Guess
6476
-------------------------------------
6478
Sum of atomic energies: -2.86104912
6480
Non-variational initial energy
6481
------------------------------
6483
Total energy = -2.861049
6484
1-e energy = -3.886256
6485
2-e energy = 1.025207
6489
Time after variat. SCF: 8.6
6490
Time prior to 1st pass: 8.6
6492
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
6493
Record size in doubles = 12289 No. of grid_pts per rec = 3070
6494
Max. records in memory = 9 Max. recs in file = 56063
6497
Memory utilization after 1st SCF pass:
6498
Heap Space remaining (MW): 13.00 12996173
6499
Stack Space remaining (MW): 13.11 13107061
6501
convergence iter energy DeltaE RMS-Dens Diis-err time
6502
---------------- ----- ----------------- --------- --------- --------- ------
6503
d= 0,ls=0.0,diis 1 -1.9406567003 -1.94D+00 1.67D-01 2.16D-01 8.7
6506
d= 0,ls=0.0,diis 2 -1.9736072109 -3.30D-02 3.29D-02 8.07D-03 8.7
6508
d= 0,ls=0.0,diis 3 -1.9747955514 -1.19D-03 4.11D-04 1.58D-06 8.8
6510
d= 0,ls=0.0,diis 4 -1.9747956875 -1.36D-07 5.95D-05 1.46D-08 8.8
6512
d= 0,ls=0.0,diis 5 -1.9747956896 -2.15D-09 3.43D-06 3.72D-11 8.9
6516
Total DFT energy = -1.974795689605
6517
One electron energy = -2.421835528809
6518
Coulomb energy = 1.328527053533
6519
Exchange-Corr. energy = -0.881487214330
6520
Nuclear repulsion energy = 0.000000000000
6522
Numeric. integr. density = 1.999999210501
6524
Total iterative time = 0.3s
6528
DFT Final Alpha Molecular Orbital Analysis
6529
------------------------------------------
6531
Vector 1 Occ=1.000000D+00 E=-1.552332D+00
6532
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
6533
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6534
----- ------------ --------------- ----- ------------ ---------------
6535
3 0.524134 1 He s 2 0.400934 1 He s
6537
Vector 2 Occ=1.000000D+00 E= 2.457556D-02
6538
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
6539
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6540
----- ------------ --------------- ----- ------------ ---------------
6541
4 1.485740 1 He s 3 -0.915381 1 He s
6543
Vector 3 Occ=0.000000D+00 E= 2.848333D+00
6544
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01
6545
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6546
----- ------------ --------------- ----- ------------ ---------------
6547
3 2.295689 1 He s 2 -1.575529 1 He s
6550
Vector 4 Occ=0.000000D+00 E= 1.703828D+01
6551
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
6552
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6553
----- ------------ --------------- ----- ------------ ---------------
6554
2 1.955505 1 He s 1 -1.564757 1 He s
6555
3 -1.181832 1 He s 4 0.386217 1 He s
6558
DFT Final Beta Molecular Orbital Analysis
6559
-----------------------------------------
6561
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
6562
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
6563
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6564
----- ------------ --------------- ----- ------------ ---------------
6565
3 0.534436 1 He s 2 0.393903 1 He s
6567
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
6568
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
6569
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6570
----- ------------ --------------- ----- ------------ ---------------
6571
4 1.425783 1 He s 3 -0.779137 1 He s
6574
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
6575
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
6576
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6577
----- ------------ --------------- ----- ------------ ---------------
6578
3 2.326776 1 He s 2 -1.542767 1 He s
6581
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
6582
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
6583
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6584
----- ------------ --------------- ----- ------------ ---------------
6585
2 1.976638 1 He s 1 -1.563709 1 He s
6586
3 -1.213669 1 He s 4 0.400374 1 He s
6589
alpha - beta orbital overlaps
6590
-----------------------------
6595
overlap 1.000 0.998 0.998 1.000
6597
--------------------------
6598
Expectation value of S2:
6599
--------------------------
6600
<S2> = 2.0000 (Exact = 2.0000)
6603
Task times cpu: 0.3s wall: 0.3s
6610
xc_inp: hfexch multiplicative factor not found.
6611
pbe96 is a nonlocal functional; adding pw91lda local functional.
6617
int_init: cando_txs set to always be F
6618
Caching 1-el integrals
6622
SCF calculation type: DFT
6623
Wavefunction type: spin polarized.
6625
No. of electrons : 2
6629
Spin multiplicity: 3
6630
Use of symmetry is: off; symmetry adaption is: off
6631
Maximum number of iterations: 30
6632
AO basis - number of functions: 4
6634
Convergence on energy requested: 1.00D-06
6635
Convergence on density requested: 1.00D-05
6636
Convergence on gradient requested: 5.00D-04
6640
Hartree-Fock (Exact) Exchange 1.000
6641
Perdew 1991 LDA Correlation Functional 1.000 local
6642
PerdewBurkeErnz. Correlation Functional 1.000 non-local
6646
Grid used for XC integration: medium
6647
Radial quadrature: Mura-Knowles
6648
Angular quadrature: Lebedev.
6649
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
6650
--- ---------- --------- --------- ---------
6653
Number of quadrature shells: 49
6654
Spatial weights used: Erf1
6656
Convergence Information
6657
-----------------------
6658
Convergence aids based upon iterative change in
6659
total energy or number of iterations.
6660
Levelshifting, if invoked, occurs when the
6661
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
6662
DIIS, if invoked, will attempt to extrapolate
6663
using up to (NFOCK): 10 stored Fock matrices.
6665
Damping( 0%) Levelshifting(0.5) DIIS
6666
--------------- ------------------- ---------------
6667
dE on: start ASAP start
6668
dE off: 2 iters 30 iters 30 iters
6671
Screening Tolerance Information
6672
-------------------------------
6673
Density screening/tol_rho: 1.00D-10
6674
AO Gaussian exp screening on grid/accAOfunc: 14
6675
CD Gaussian exp screening on grid/accCDfunc: 20
6676
XC Gaussian exp screening on grid/accXCfunc: 20
6677
Schwarz screening/accCoul: 1.00D-08
6680
Superposition of Atomic Density Guess
6681
-------------------------------------
6683
Sum of atomic energies: -2.86104912
6685
Non-variational initial energy
6686
------------------------------
6688
Total energy = -2.861049
6689
1-e energy = -3.886256
6690
2-e energy = 1.025207
6694
Time after variat. SCF: 8.9
6695
Time prior to 1st pass: 8.9
6697
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
6698
Record size in doubles = 12289 No. of grid_pts per rec = 3070
6699
Max. records in memory = 9 Max. recs in file = 56063
6702
Memory utilization after 1st SCF pass:
6703
Heap Space remaining (MW): 13.00 12996173
6704
Stack Space remaining (MW): 13.11 13107061
6706
convergence iter energy DeltaE RMS-Dens Diis-err time
6707
---------------- ----- ----------------- --------- --------- --------- ------
6708
d= 0,ls=0.0,diis 1 -1.9571524001 -1.96D+00 1.65D-01 2.14D-01 9.0
6711
d= 0,ls=0.0,diis 2 -1.9900151077 -3.29D-02 3.36D-02 8.55D-03 9.1
6713
d= 0,ls=0.0,diis 3 -1.9912783451 -1.26D-03 3.99D-04 2.47D-06 9.2
6715
d= 0,ls=0.0,diis 4 -1.9912784928 -1.48D-07 5.38D-05 1.80D-08 9.3
6717
d= 0,ls=0.0,diis 5 -1.9912784946 -1.81D-09 3.20D-06 3.73D-11 9.4
6721
Total DFT energy = -1.991278494641
6722
One electron energy = -2.421580292451
6723
Coulomb energy = 1.328440868310
6724
Exchange-Corr. energy = -0.898139070500
6725
Nuclear repulsion energy = 0.000000000000
6727
Numeric. integr. density = 1.999999209612
6729
Total iterative time = 0.5s
6733
DFT Final Alpha Molecular Orbital Analysis
6734
------------------------------------------
6736
Vector 1 Occ=1.000000D+00 E=-1.562260D+00
6737
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
6738
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6739
----- ------------ --------------- ----- ------------ ---------------
6740
3 0.521428 1 He s 2 0.403680 1 He s
6742
Vector 2 Occ=1.000000D+00 E= 1.041987D-02
6743
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
6744
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6745
----- ------------ --------------- ----- ------------ ---------------
6746
4 1.486533 1 He s 3 -0.917060 1 He s
6748
Vector 3 Occ=0.000000D+00 E= 2.844272D+00
6749
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01
6750
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6751
----- ------------ --------------- ----- ------------ ---------------
6752
3 2.295958 1 He s 2 -1.576245 1 He s
6755
Vector 4 Occ=0.000000D+00 E= 1.705087D+01
6756
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
6757
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6758
----- ------------ --------------- ----- ------------ ---------------
6759
2 1.954409 1 He s 1 -1.564900 1 He s
6760
3 -1.181204 1 He s 4 0.386003 1 He s
6763
DFT Final Beta Molecular Orbital Analysis
6764
-----------------------------------------
6766
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
6767
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
6768
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6769
----- ------------ --------------- ----- ------------ ---------------
6770
3 0.534436 1 He s 2 0.393903 1 He s
6772
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
6773
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
6774
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6775
----- ------------ --------------- ----- ------------ ---------------
6776
4 1.425783 1 He s 3 -0.779137 1 He s
6779
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
6780
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
6781
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6782
----- ------------ --------------- ----- ------------ ---------------
6783
3 2.326776 1 He s 2 -1.542767 1 He s
6786
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
6787
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
6788
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6789
----- ------------ --------------- ----- ------------ ---------------
6790
2 1.976638 1 He s 1 -1.563709 1 He s
6791
3 -1.213669 1 He s 4 0.400374 1 He s
6794
alpha - beta orbital overlaps
6795
-----------------------------
6800
overlap 1.000 0.998 0.998 1.000
6802
--------------------------
6803
Expectation value of S2:
6804
--------------------------
6805
<S2> = 2.0000 (Exact = 2.0000)
6808
Task times cpu: 0.5s wall: 0.5s
6815
xc_inp: hfexch multiplicative factor not found.
6821
int_init: cando_txs set to always be F
6822
Caching 1-el integrals
6826
SCF calculation type: DFT
6827
Wavefunction type: spin polarized.
6829
No. of electrons : 2
6833
Spin multiplicity: 3
6834
Use of symmetry is: off; symmetry adaption is: off
6835
Maximum number of iterations: 30
6836
AO basis - number of functions: 4
6838
Convergence on energy requested: 1.00D-06
6839
Convergence on density requested: 1.00D-05
6840
Convergence on gradient requested: 5.00D-04
6844
Hartree-Fock (Exact) Exchange 1.000
6845
TPSS03 metaGGA Correlation Functional 1.000
6849
Grid used for XC integration: medium
6850
Radial quadrature: Mura-Knowles
6851
Angular quadrature: Lebedev.
6852
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
6853
--- ---------- --------- --------- ---------
6856
Number of quadrature shells: 49
6857
Spatial weights used: Erf1
6859
Convergence Information
6860
-----------------------
6861
Convergence aids based upon iterative change in
6862
total energy or number of iterations.
6863
Levelshifting, if invoked, occurs when the
6864
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
6865
DIIS, if invoked, will attempt to extrapolate
6866
using up to (NFOCK): 10 stored Fock matrices.
6868
Damping( 0%) Levelshifting(0.5) DIIS
6869
--------------- ------------------- ---------------
6870
dE on: start ASAP start
6871
dE off: 2 iters 30 iters 30 iters
6874
Screening Tolerance Information
6875
-------------------------------
6876
Density screening/tol_rho: 1.00D-10
6877
AO Gaussian exp screening on grid/accAOfunc: 14
6878
CD Gaussian exp screening on grid/accCDfunc: 20
6879
XC Gaussian exp screening on grid/accXCfunc: 20
6880
Schwarz screening/accCoul: 1.00D-08
6883
Superposition of Atomic Density Guess
6884
-------------------------------------
6886
Sum of atomic energies: -2.86104912
6888
Non-variational initial energy
6889
------------------------------
6891
Total energy = -2.861049
6892
1-e energy = -3.886256
6893
2-e energy = 1.025207
6897
Time after variat. SCF: 9.4
6898
Time prior to 1st pass: 9.4
6900
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
6901
Record size in doubles = 12289 No. of grid_pts per rec = 3070
6902
Max. records in memory = 9 Max. recs in file = 56063
6905
Memory utilization after 1st SCF pass:
6906
Heap Space remaining (MW): 13.00 12996173
6907
Stack Space remaining (MW): 13.11 13107061
6909
convergence iter energy DeltaE RMS-Dens Diis-err time
6910
---------------- ----- ----------------- --------- --------- --------- ------
6911
d= 0,ls=0.0,diis 1 -1.9406567003 -1.94D+00 1.67D-01 2.16D-01 9.5
6914
d= 0,ls=0.0,diis 2 -1.9736072109 -3.30D-02 3.29D-02 8.07D-03 9.6
6916
d= 0,ls=0.0,diis 3 -1.9747955514 -1.19D-03 4.11D-04 1.58D-06 9.6
6918
d= 0,ls=0.0,diis 4 -1.9747956875 -1.36D-07 5.95D-05 1.46D-08 9.7
6920
d= 0,ls=0.0,diis 5 -1.9747956896 -2.15D-09 3.43D-06 3.72D-11 9.8
6924
Total DFT energy = -1.974795689605
6925
One electron energy = -2.421835528809
6926
Coulomb energy = 1.328527053533
6927
Exchange-Corr. energy = -0.881487214330
6928
Nuclear repulsion energy = 0.000000000000
6930
Numeric. integr. density = 1.999999210501
6932
Total iterative time = 0.4s
6936
DFT Final Alpha Molecular Orbital Analysis
6937
------------------------------------------
6939
Vector 1 Occ=1.000000D+00 E=-1.552332D+00
6940
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
6941
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6942
----- ------------ --------------- ----- ------------ ---------------
6943
3 0.524134 1 He s 2 0.400934 1 He s
6945
Vector 2 Occ=1.000000D+00 E= 2.457556D-02
6946
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
6947
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6948
----- ------------ --------------- ----- ------------ ---------------
6949
4 1.485740 1 He s 3 -0.915381 1 He s
6951
Vector 3 Occ=0.000000D+00 E= 2.848333D+00
6952
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01
6953
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6954
----- ------------ --------------- ----- ------------ ---------------
6955
3 2.295689 1 He s 2 -1.575529 1 He s
6958
Vector 4 Occ=0.000000D+00 E= 1.703828D+01
6959
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
6960
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6961
----- ------------ --------------- ----- ------------ ---------------
6962
2 1.955505 1 He s 1 -1.564757 1 He s
6963
3 -1.181832 1 He s 4 0.386217 1 He s
6966
DFT Final Beta Molecular Orbital Analysis
6967
-----------------------------------------
6969
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
6970
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
6971
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6972
----- ------------ --------------- ----- ------------ ---------------
6973
3 0.534436 1 He s 2 0.393903 1 He s
6975
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
6976
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
6977
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6978
----- ------------ --------------- ----- ------------ ---------------
6979
4 1.425783 1 He s 3 -0.779137 1 He s
6982
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
6983
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
6984
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6985
----- ------------ --------------- ----- ------------ ---------------
6986
3 2.326776 1 He s 2 -1.542767 1 He s
6989
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
6990
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
6991
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6992
----- ------------ --------------- ----- ------------ ---------------
6993
2 1.976638 1 He s 1 -1.563709 1 He s
6994
3 -1.213669 1 He s 4 0.400374 1 He s
6997
alpha - beta orbital overlaps
6998
-----------------------------
7003
overlap 1.000 0.998 0.998 1.000
7005
--------------------------
7006
Expectation value of S2:
7007
--------------------------
7008
<S2> = 2.0000 (Exact = 2.0000)
7011
Task times cpu: 0.4s wall: 0.4s
7018
xc_inp: hfexch multiplicative factor not found.
7019
cm05 uses PW91LDA as defaults.These defaults cannot be changed
7025
int_init: cando_txs set to always be F
7026
Caching 1-el integrals
7030
SCF calculation type: DFT
7031
Wavefunction type: spin polarized.
7033
No. of electrons : 2
7037
Spin multiplicity: 3
7038
Use of symmetry is: off; symmetry adaption is: off
7039
Maximum number of iterations: 30
7040
AO basis - number of functions: 4
7042
Convergence on energy requested: 1.00D-06
7043
Convergence on density requested: 1.00D-05
7044
Convergence on gradient requested: 5.00D-04
7048
Hartree-Fock (Exact) Exchange 1.000
7049
M05 Correlation Potential 1.000 non-local
7053
Grid used for XC integration: medium
7054
Radial quadrature: Mura-Knowles
7055
Angular quadrature: Lebedev.
7056
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
7057
--- ---------- --------- --------- ---------
7060
Number of quadrature shells: 49
7061
Spatial weights used: Erf1
7063
Convergence Information
7064
-----------------------
7065
Convergence aids based upon iterative change in
7066
total energy or number of iterations.
7067
Levelshifting, if invoked, occurs when the
7068
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
7069
DIIS, if invoked, will attempt to extrapolate
7070
using up to (NFOCK): 10 stored Fock matrices.
7072
Damping( 0%) Levelshifting(0.5) DIIS
7073
--------------- ------------------- ---------------
7074
dE on: start ASAP start
7075
dE off: 2 iters 30 iters 30 iters
7078
Screening Tolerance Information
7079
-------------------------------
7080
Density screening/tol_rho: 1.00D-10
7081
AO Gaussian exp screening on grid/accAOfunc: 14
7082
CD Gaussian exp screening on grid/accCDfunc: 20
7083
XC Gaussian exp screening on grid/accXCfunc: 20
7084
Schwarz screening/accCoul: 1.00D-08
7087
Superposition of Atomic Density Guess
7088
-------------------------------------
7090
Sum of atomic energies: -2.86104912
7092
Non-variational initial energy
7093
------------------------------
7095
Total energy = -2.861049
7096
1-e energy = -3.886256
7097
2-e energy = 1.025207
7101
Time after variat. SCF: 9.8
7102
Time prior to 1st pass: 9.8
7104
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
7105
Record size in doubles = 12289 No. of grid_pts per rec = 3070
7106
Max. records in memory = 9 Max. recs in file = 56063
7109
Memory utilization after 1st SCF pass:
7110
Heap Space remaining (MW): 13.00 12996173
7111
Stack Space remaining (MW): 13.11 13107061
7113
convergence iter energy DeltaE RMS-Dens Diis-err time
7114
---------------- ----- ----------------- --------- --------- --------- ------
7115
d= 0,ls=0.0,diis 1 -1.9444087177 -1.94D+00 1.58D-01 2.22D-01 9.9
7118
d= 0,ls=0.0,diis 2 -1.9772972307 -3.29D-02 3.56D-02 8.31D-03 9.9
7120
d= 0,ls=0.0,diis 3 -1.9785310432 -1.23D-03 2.64D-04 5.08D-06 10.0
7122
d= 0,ls=0.0,diis 4 -1.9785316789 -6.36D-07 9.98D-05 1.89D-07 10.1
7124
d= 0,ls=0.0,diis 5 -1.9785317042 -2.53D-08 7.31D-06 1.76D-10 10.2
7128
Total DFT energy = -1.978531704199
7129
One electron energy = -2.421020437174
7130
Coulomb energy = 1.327948817743
7131
Exchange-Corr. energy = -0.885460084767
7132
Nuclear repulsion energy = 0.000000000000
7134
Numeric. integr. density = 1.999999207343
7136
Total iterative time = 0.4s
7140
DFT Final Alpha Molecular Orbital Analysis
7141
------------------------------------------
7143
Vector 1 Occ=1.000000D+00 E=-1.551050D+00
7144
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
7145
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7146
----- ------------ --------------- ----- ------------ ---------------
7147
3 0.520353 1 He s 2 0.403684 1 He s
7149
Vector 2 Occ=1.000000D+00 E= 1.710080D-02
7150
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
7151
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7152
----- ------------ --------------- ----- ------------ ---------------
7153
4 1.488630 1 He s 3 -0.922160 1 He s
7155
Vector 3 Occ=0.000000D+00 E= 2.875938D+00
7156
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01
7157
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7158
----- ------------ --------------- ----- ------------ ---------------
7159
3 2.294654 1 He s 2 -1.576521 1 He s
7162
Vector 4 Occ=0.000000D+00 E= 1.714140D+01
7163
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
7164
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7165
----- ------------ --------------- ----- ------------ ---------------
7166
2 1.954344 1 He s 1 -1.564820 1 He s
7167
3 -1.180242 1 He s 4 0.385513 1 He s
7170
DFT Final Beta Molecular Orbital Analysis
7171
-----------------------------------------
7173
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
7174
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
7175
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7176
----- ------------ --------------- ----- ------------ ---------------
7177
3 0.534436 1 He s 2 0.393903 1 He s
7179
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
7180
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
7181
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7182
----- ------------ --------------- ----- ------------ ---------------
7183
4 1.425783 1 He s 3 -0.779137 1 He s
7186
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
7187
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
7188
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7189
----- ------------ --------------- ----- ------------ ---------------
7190
3 2.326776 1 He s 2 -1.542767 1 He s
7193
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
7194
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
7195
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7196
----- ------------ --------------- ----- ------------ ---------------
7197
2 1.976638 1 He s 1 -1.563709 1 He s
7198
3 -1.213669 1 He s 4 0.400374 1 He s
7201
alpha - beta orbital overlaps
7202
-----------------------------
7207
overlap 1.000 0.998 0.998 1.000
7209
--------------------------
7210
Expectation value of S2:
7211
--------------------------
7212
<S2> = 2.0000 (Exact = 2.0000)
7215
Task times cpu: 0.4s wall: 0.4s
7222
xc_inp: hfexch multiplicative factor not found.
7223
cm05-2x uses PW91LDA as defaults.These defaults cannot be changed
7229
int_init: cando_txs set to always be F
7230
Caching 1-el integrals
7234
SCF calculation type: DFT
7235
Wavefunction type: spin polarized.
7237
No. of electrons : 2
7241
Spin multiplicity: 3
7242
Use of symmetry is: off; symmetry adaption is: off
7243
Maximum number of iterations: 30
7244
AO basis - number of functions: 4
7246
Convergence on energy requested: 1.00D-06
7247
Convergence on density requested: 1.00D-05
7248
Convergence on gradient requested: 5.00D-04
7252
Hartree-Fock (Exact) Exchange 1.000
7253
M05-2X Correlation Potential 1.000 non-local
7257
Grid used for XC integration: medium
7258
Radial quadrature: Mura-Knowles
7259
Angular quadrature: Lebedev.
7260
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
7261
--- ---------- --------- --------- ---------
7264
Number of quadrature shells: 49
7265
Spatial weights used: Erf1
7267
Convergence Information
7268
-----------------------
7269
Convergence aids based upon iterative change in
7270
total energy or number of iterations.
7271
Levelshifting, if invoked, occurs when the
7272
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
7273
DIIS, if invoked, will attempt to extrapolate
7274
using up to (NFOCK): 10 stored Fock matrices.
7276
Damping( 0%) Levelshifting(0.5) DIIS
7277
--------------- ------------------- ---------------
7278
dE on: start ASAP start
7279
dE off: 2 iters 30 iters 30 iters
7282
Screening Tolerance Information
7283
-------------------------------
7284
Density screening/tol_rho: 1.00D-10
7285
AO Gaussian exp screening on grid/accAOfunc: 14
7286
CD Gaussian exp screening on grid/accCDfunc: 20
7287
XC Gaussian exp screening on grid/accXCfunc: 20
7288
Schwarz screening/accCoul: 1.00D-08
7291
Superposition of Atomic Density Guess
7292
-------------------------------------
7294
Sum of atomic energies: -2.86104912
7296
Non-variational initial energy
7297
------------------------------
7299
Total energy = -2.861049
7300
1-e energy = -3.886256
7301
2-e energy = 1.025207
7305
Time after variat. SCF: 10.2
7306
Time prior to 1st pass: 10.2
7308
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
7309
Record size in doubles = 12289 No. of grid_pts per rec = 3070
7310
Max. records in memory = 9 Max. recs in file = 56063
7313
Memory utilization after 1st SCF pass:
7314
Heap Space remaining (MW): 13.00 12996173
7315
Stack Space remaining (MW): 13.11 13107061
7317
convergence iter energy DeltaE RMS-Dens Diis-err time
7318
---------------- ----- ----------------- --------- --------- --------- ------
7319
d= 0,ls=0.0,diis 1 -1.9435885660 -1.94D+00 1.63D-01 2.16D-01 10.3
7322
d= 0,ls=0.0,diis 2 -1.9763199187 -3.27D-02 2.96D-02 8.13D-03 10.4
7324
d= 0,ls=0.0,diis 3 -1.9774936264 -1.17D-03 4.84D-04 4.61D-06 10.4
7326
d= 0,ls=0.0,diis 4 -1.9774940120 -3.86D-07 8.20D-05 5.85D-08 10.5
7328
d= 0,ls=0.0,diis 5 -1.9774940206 -8.61D-09 7.90D-06 6.25D-10 10.6
7332
Total DFT energy = -1.977494020643
7333
One electron energy = -2.420880514688
7334
Coulomb energy = 1.327280471636
7335
Exchange-Corr. energy = -0.883893977591
7336
Nuclear repulsion energy = 0.000000000000
7338
Numeric. integr. density = 1.999999206550
7340
Total iterative time = 0.4s
7344
DFT Final Alpha Molecular Orbital Analysis
7345
------------------------------------------
7347
Vector 1 Occ=1.000000D+00 E=-1.550339D+00
7348
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
7349
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7350
----- ------------ --------------- ----- ------------ ---------------
7351
3 0.520552 1 He s 2 0.402575 1 He s
7353
Vector 2 Occ=1.000000D+00 E= 1.466126D-02
7354
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
7355
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7356
----- ------------ --------------- ----- ------------ ---------------
7357
4 1.489310 1 He s 3 -0.924844 1 He s
7359
Vector 3 Occ=0.000000D+00 E= 2.871289D+00
7360
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01
7361
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7362
----- ------------ --------------- ----- ------------ ---------------
7363
3 2.290435 1 He s 2 -1.571279 1 He s
7366
Vector 4 Occ=0.000000D+00 E= 1.685503D+01
7367
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
7368
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7369
----- ------------ --------------- ----- ------------ ---------------
7370
2 1.958848 1 He s 1 -1.564575 1 He s
7371
3 -1.186235 1 He s 4 0.387473 1 He s
7374
DFT Final Beta Molecular Orbital Analysis
7375
-----------------------------------------
7377
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
7378
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
7379
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7380
----- ------------ --------------- ----- ------------ ---------------
7381
3 0.534436 1 He s 2 0.393903 1 He s
7383
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
7384
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
7385
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7386
----- ------------ --------------- ----- ------------ ---------------
7387
4 1.425783 1 He s 3 -0.779137 1 He s
7390
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
7391
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
7392
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7393
----- ------------ --------------- ----- ------------ ---------------
7394
3 2.326776 1 He s 2 -1.542767 1 He s
7397
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
7398
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
7399
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7400
----- ------------ --------------- ----- ------------ ---------------
7401
2 1.976638 1 He s 1 -1.563709 1 He s
7402
3 -1.213669 1 He s 4 0.400374 1 He s
7405
alpha - beta orbital overlaps
7406
-----------------------------
7411
overlap 1.000 0.998 0.998 1.000
7413
--------------------------
7414
Expectation value of S2:
7415
--------------------------
7416
<S2> = 2.0000 (Exact = 2.0000)
7419
Task times cpu: 0.4s wall: 0.4s
7426
xc_inp: hfexch multiplicative factor not found.
7427
cm06 uses PW91LDA as defaults.These defaults cannot be changed
7433
int_init: cando_txs set to always be F
7434
Caching 1-el integrals
7438
SCF calculation type: DFT
7439
Wavefunction type: spin polarized.
7441
No. of electrons : 2
7445
Spin multiplicity: 3
7446
Use of symmetry is: off; symmetry adaption is: off
7447
Maximum number of iterations: 30
7448
AO basis - number of functions: 4
7450
Convergence on energy requested: 1.00D-06
7451
Convergence on density requested: 1.00D-05
7452
Convergence on gradient requested: 5.00D-04
7456
Hartree-Fock (Exact) Exchange 1.000
7457
M06 Correlation Potential 1.000 non-local
7461
Grid used for XC integration: medium
7462
Radial quadrature: Mura-Knowles
7463
Angular quadrature: Lebedev.
7464
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
7465
--- ---------- --------- --------- ---------
7468
Number of quadrature shells: 49
7469
Spatial weights used: Erf1
7471
Convergence Information
7472
-----------------------
7473
Convergence aids based upon iterative change in
7474
total energy or number of iterations.
7475
Levelshifting, if invoked, occurs when the
7476
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
7477
DIIS, if invoked, will attempt to extrapolate
7478
using up to (NFOCK): 10 stored Fock matrices.
7480
Damping( 0%) Levelshifting(0.5) DIIS
7481
--------------- ------------------- ---------------
7482
dE on: start ASAP start
7483
dE off: 2 iters 30 iters 30 iters
7486
Screening Tolerance Information
7487
-------------------------------
7488
Density screening/tol_rho: 1.00D-10
7489
AO Gaussian exp screening on grid/accAOfunc: 14
7490
CD Gaussian exp screening on grid/accCDfunc: 20
7491
XC Gaussian exp screening on grid/accXCfunc: 20
7492
Schwarz screening/accCoul: 1.00D-08
7495
Superposition of Atomic Density Guess
7496
-------------------------------------
7498
Sum of atomic energies: -2.86104912
7500
Non-variational initial energy
7501
------------------------------
7503
Total energy = -2.861049
7504
1-e energy = -3.886256
7505
2-e energy = 1.025207
7509
Time after variat. SCF: 10.6
7510
Time prior to 1st pass: 10.6
7512
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
7513
Record size in doubles = 12289 No. of grid_pts per rec = 3070
7514
Max. records in memory = 9 Max. recs in file = 56063
7517
Memory utilization after 1st SCF pass:
7518
Heap Space remaining (MW): 13.00 12996173
7519
Stack Space remaining (MW): 13.11 13107061
7521
convergence iter energy DeltaE RMS-Dens Diis-err time
7522
---------------- ----- ----------------- --------- --------- --------- ------
7523
d= 0,ls=0.0,diis 1 -1.9688926279 -1.97D+00 1.52D-01 1.94D-01 10.7
7526
d= 0,ls=0.0,diis 2 -1.9979177114 -2.90D-02 3.17D-02 7.51D-03 10.8
7528
d= 0,ls=0.0,diis 3 -1.9989807250 -1.06D-03 5.63D-04 2.94D-06 10.9
7530
d= 0,ls=0.0,diis 4 -1.9989809691 -2.44D-07 6.38D-05 3.06D-08 11.0
7532
d= 0,ls=0.0,diis 5 -1.9989809733 -4.17D-09 5.45D-06 3.30D-10 11.1
7536
Total DFT energy = -1.998980973306
7537
One electron energy = -2.420065028815
7538
Coulomb energy = 1.323077140591
7539
Exchange-Corr. energy = -0.901993085082
7540
Nuclear repulsion energy = 0.000000000000
7542
Numeric. integr. density = 1.999999203522
7544
Total iterative time = 0.5s
7548
DFT Final Alpha Molecular Orbital Analysis
7549
------------------------------------------
7551
Vector 1 Occ=1.000000D+00 E=-1.552041D+00
7552
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
7553
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7554
----- ------------ --------------- ----- ------------ ---------------
7555
3 0.537753 1 He s 2 0.396307 1 He s
7557
Vector 2 Occ=1.000000D+00 E= 1.073066D-02
7558
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
7559
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7560
----- ------------ --------------- ----- ------------ ---------------
7561
4 1.492926 1 He s 3 -0.927199 1 He s
7563
Vector 3 Occ=0.000000D+00 E= 2.762101D+00
7564
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
7565
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7566
----- ------------ --------------- ----- ------------ ---------------
7567
3 2.293484 1 He s 2 -1.586712 1 He s
7570
Vector 4 Occ=0.000000D+00 E= 1.723049D+01
7571
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
7572
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7573
----- ------------ --------------- ----- ------------ ---------------
7574
2 1.947941 1 He s 1 -1.565052 1 He s
7575
3 -1.170730 1 He s 4 0.382034 1 He s
7578
DFT Final Beta Molecular Orbital Analysis
7579
-----------------------------------------
7581
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
7582
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
7583
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7584
----- ------------ --------------- ----- ------------ ---------------
7585
3 0.534436 1 He s 2 0.393903 1 He s
7587
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
7588
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
7589
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7590
----- ------------ --------------- ----- ------------ ---------------
7591
4 1.425783 1 He s 3 -0.779137 1 He s
7594
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
7595
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
7596
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7597
----- ------------ --------------- ----- ------------ ---------------
7598
3 2.326776 1 He s 2 -1.542767 1 He s
7601
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
7602
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
7603
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7604
----- ------------ --------------- ----- ------------ ---------------
7605
2 1.976638 1 He s 1 -1.563709 1 He s
7606
3 -1.213669 1 He s 4 0.400374 1 He s
7609
alpha - beta orbital overlaps
7610
-----------------------------
7615
overlap 1.000 0.998 0.998 1.000
7617
--------------------------
7618
Expectation value of S2:
7619
--------------------------
7620
<S2> = 2.0000 (Exact = 2.0000)
7623
Task times cpu: 0.5s wall: 0.6s
7630
xc_inp: hfexch multiplicative factor not found.
7631
cm06-L uses PW91LDA as defaults.These defaults cannot be changed
7637
int_init: cando_txs set to always be F
7638
Caching 1-el integrals
7642
SCF calculation type: DFT
7643
Wavefunction type: spin polarized.
7645
No. of electrons : 2
7649
Spin multiplicity: 3
7650
Use of symmetry is: off; symmetry adaption is: off
7651
Maximum number of iterations: 30
7652
AO basis - number of functions: 4
7654
Convergence on energy requested: 1.00D-06
7655
Convergence on density requested: 1.00D-05
7656
Convergence on gradient requested: 5.00D-04
7660
Hartree-Fock (Exact) Exchange 1.000
7661
M06-L Correlation Potential 1.000 non-local
7665
Grid used for XC integration: medium
7666
Radial quadrature: Mura-Knowles
7667
Angular quadrature: Lebedev.
7668
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
7669
--- ---------- --------- --------- ---------
7672
Number of quadrature shells: 49
7673
Spatial weights used: Erf1
7675
Convergence Information
7676
-----------------------
7677
Convergence aids based upon iterative change in
7678
total energy or number of iterations.
7679
Levelshifting, if invoked, occurs when the
7680
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
7681
DIIS, if invoked, will attempt to extrapolate
7682
using up to (NFOCK): 10 stored Fock matrices.
7684
Damping( 0%) Levelshifting(0.5) DIIS
7685
--------------- ------------------- ---------------
7686
dE on: start ASAP start
7687
dE off: 2 iters 30 iters 30 iters
7690
Screening Tolerance Information
7691
-------------------------------
7692
Density screening/tol_rho: 1.00D-10
7693
AO Gaussian exp screening on grid/accAOfunc: 14
7694
CD Gaussian exp screening on grid/accCDfunc: 20
7695
XC Gaussian exp screening on grid/accXCfunc: 20
7696
Schwarz screening/accCoul: 1.00D-08
7699
Superposition of Atomic Density Guess
7700
-------------------------------------
7702
Sum of atomic energies: -2.86104912
7704
Non-variational initial energy
7705
------------------------------
7707
Total energy = -2.861049
7708
1-e energy = -3.886256
7709
2-e energy = 1.025207
7713
Time after variat. SCF: 11.2
7714
Time prior to 1st pass: 11.2
7716
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
7717
Record size in doubles = 12289 No. of grid_pts per rec = 3070
7718
Max. records in memory = 9 Max. recs in file = 56063
7721
Memory utilization after 1st SCF pass:
7722
Heap Space remaining (MW): 13.00 12996173
7723
Stack Space remaining (MW): 13.11 13107061
7725
convergence iter energy DeltaE RMS-Dens Diis-err time
7726
---------------- ----- ----------------- --------- --------- --------- ------
7727
d= 0,ls=0.0,diis 1 -1.9582076421 -1.96D+00 1.65D-01 2.06D-01 11.3
7730
d= 0,ls=0.0,diis 2 -1.9885303922 -3.03D-02 2.35D-02 4.92D-03 11.4
7732
d= 0,ls=0.0,diis 3 -1.9891551441 -6.25D-04 1.99D-04 1.79D-06 11.5
7734
d= 0,ls=0.0,diis 4 -1.9891552487 -1.05D-07 3.56D-05 2.60D-08 11.6
7736
d= 0,ls=0.0,diis 5 -1.9891552511 -2.35D-09 2.47D-06 4.27D-11 11.7
7740
Total DFT energy = -1.989155251059
7741
One electron energy = -2.421089089481
7742
Coulomb energy = 1.323226662049
7743
Exchange-Corr. energy = -0.891292823627
7744
Nuclear repulsion energy = 0.000000000000
7746
Numeric. integr. density = 1.999999207397
7748
Total iterative time = 0.5s
7752
DFT Final Alpha Molecular Orbital Analysis
7753
------------------------------------------
7755
Vector 1 Occ=1.000000D+00 E=-1.555927D+00
7756
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
7757
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7758
----- ------------ --------------- ----- ------------ ---------------
7759
3 0.538618 1 He s 2 0.389981 1 He s
7761
Vector 2 Occ=1.000000D+00 E= 1.429069D-02
7762
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
7763
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7764
----- ------------ --------------- ----- ------------ ---------------
7765
4 1.488943 1 He s 3 -0.923109 1 He s
7767
Vector 3 Occ=0.000000D+00 E= 2.753614D+00
7768
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01
7769
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7770
----- ------------ --------------- ----- ------------ ---------------
7771
3 2.291043 1 He s 2 -1.580470 1 He s
7774
Vector 4 Occ=0.000000D+00 E= 1.697941D+01
7775
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
7776
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7777
----- ------------ --------------- ----- ------------ ---------------
7778
2 1.953977 1 He s 1 -1.564703 1 He s
7779
3 -1.178320 1 He s 4 0.384541 1 He s
7782
DFT Final Beta Molecular Orbital Analysis
7783
-----------------------------------------
7785
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
7786
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
7787
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7788
----- ------------ --------------- ----- ------------ ---------------
7789
3 0.534436 1 He s 2 0.393903 1 He s
7791
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
7792
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
7793
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7794
----- ------------ --------------- ----- ------------ ---------------
7795
4 1.425783 1 He s 3 -0.779137 1 He s
7798
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
7799
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
7800
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7801
----- ------------ --------------- ----- ------------ ---------------
7802
3 2.326776 1 He s 2 -1.542767 1 He s
7805
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
7806
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
7807
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7808
----- ------------ --------------- ----- ------------ ---------------
7809
2 1.976638 1 He s 1 -1.563709 1 He s
7810
3 -1.213669 1 He s 4 0.400374 1 He s
7813
alpha - beta orbital overlaps
7814
-----------------------------
7819
overlap 1.000 0.998 0.998 1.000
7821
--------------------------
7822
Expectation value of S2:
7823
--------------------------
7824
<S2> = 2.0000 (Exact = 2.0000)
7827
Task times cpu: 0.5s wall: 0.6s
7834
xc_inp: hfexch multiplicative factor not found.
7835
cm06-2x uses PW91LDA as defaults.These defaults cannot be changed
7841
int_init: cando_txs set to always be F
7842
Caching 1-el integrals
7846
SCF calculation type: DFT
7847
Wavefunction type: spin polarized.
7849
No. of electrons : 2
7853
Spin multiplicity: 3
7854
Use of symmetry is: off; symmetry adaption is: off
7855
Maximum number of iterations: 30
7856
AO basis - number of functions: 4
7858
Convergence on energy requested: 1.00D-06
7859
Convergence on density requested: 1.00D-05
7860
Convergence on gradient requested: 5.00D-04
7864
Hartree-Fock (Exact) Exchange 1.000
7865
M06-2X Correlation Potential 1.000 non-local
7869
Grid used for XC integration: medium
7870
Radial quadrature: Mura-Knowles
7871
Angular quadrature: Lebedev.
7872
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
7873
--- ---------- --------- --------- ---------
7876
Number of quadrature shells: 49
7877
Spatial weights used: Erf1
7879
Convergence Information
7880
-----------------------
7881
Convergence aids based upon iterative change in
7882
total energy or number of iterations.
7883
Levelshifting, if invoked, occurs when the
7884
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
7885
DIIS, if invoked, will attempt to extrapolate
7886
using up to (NFOCK): 10 stored Fock matrices.
7888
Damping( 0%) Levelshifting(0.5) DIIS
7889
--------------- ------------------- ---------------
7890
dE on: start ASAP start
7891
dE off: 2 iters 30 iters 30 iters
7894
Screening Tolerance Information
7895
-------------------------------
7896
Density screening/tol_rho: 1.00D-10
7897
AO Gaussian exp screening on grid/accAOfunc: 14
7898
CD Gaussian exp screening on grid/accCDfunc: 20
7899
XC Gaussian exp screening on grid/accXCfunc: 20
7900
Schwarz screening/accCoul: 1.00D-08
7903
Superposition of Atomic Density Guess
7904
-------------------------------------
7906
Sum of atomic energies: -2.86104912
7908
Non-variational initial energy
7909
------------------------------
7911
Total energy = -2.861049
7912
1-e energy = -3.886256
7913
2-e energy = 1.025207
7917
Time after variat. SCF: 11.7
7918
Time prior to 1st pass: 11.7
7920
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
7921
Record size in doubles = 12289 No. of grid_pts per rec = 3070
7922
Max. records in memory = 9 Max. recs in file = 56063
7925
Memory utilization after 1st SCF pass:
7926
Heap Space remaining (MW): 13.00 12996173
7927
Stack Space remaining (MW): 13.11 13107061
7929
convergence iter energy DeltaE RMS-Dens Diis-err time
7930
---------------- ----- ----------------- --------- --------- --------- ------
7931
d= 0,ls=0.0,diis 1 -1.9559135133 -1.96D+00 1.49D-01 2.00D-01 11.8
7934
d= 0,ls=0.0,diis 2 -1.9852141075 -2.93D-02 2.80D-02 6.73D-03 11.9
7936
d= 0,ls=0.0,diis 3 -1.9861682923 -9.54D-04 9.06D-05 7.92D-07 12.0
7938
d= 0,ls=0.0,diis 4 -1.9861683444 -5.21D-08 2.43D-05 1.29D-08 12.1
7940
d= 0,ls=0.0,diis 5 -1.9861683458 -1.40D-09 2.96D-06 6.64D-11 12.2
7944
Total DFT energy = -1.986168345788
7945
One electron energy = -2.419361983505
7946
Coulomb energy = 1.322377331034
7947
Exchange-Corr. energy = -0.889183693318
7948
Nuclear repulsion energy = 0.000000000000
7950
Numeric. integr. density = 1.999999200663
7952
Total iterative time = 0.5s
7956
DFT Final Alpha Molecular Orbital Analysis
7957
------------------------------------------
7959
Vector 1 Occ=1.000000D+00 E=-1.549489D+00
7960
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
7961
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7962
----- ------------ --------------- ----- ------------ ---------------
7963
3 0.532206 1 He s 2 0.397005 1 He s
7965
Vector 2 Occ=1.000000D+00 E= 1.114758D-02
7966
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
7967
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7968
----- ------------ --------------- ----- ------------ ---------------
7969
4 1.495298 1 He s 3 -0.936005 1 He s
7971
Vector 3 Occ=0.000000D+00 E= 2.820082D+00
7972
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
7973
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7974
----- ------------ --------------- ----- ------------ ---------------
7975
3 2.286057 1 He s 2 -1.577293 1 He s
7978
Vector 4 Occ=0.000000D+00 E= 1.706803D+01
7979
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
7980
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7981
----- ------------ --------------- ----- ------------ ---------------
7982
2 1.955575 1 He s 1 -1.564652 1 He s
7983
3 -1.180741 1 He s 4 0.385259 1 He s
7986
DFT Final Beta Molecular Orbital Analysis
7987
-----------------------------------------
7989
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
7990
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
7991
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7992
----- ------------ --------------- ----- ------------ ---------------
7993
3 0.534436 1 He s 2 0.393903 1 He s
7995
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
7996
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
7997
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7998
----- ------------ --------------- ----- ------------ ---------------
7999
4 1.425783 1 He s 3 -0.779137 1 He s
8002
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
8003
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
8004
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8005
----- ------------ --------------- ----- ------------ ---------------
8006
3 2.326776 1 He s 2 -1.542767 1 He s
8009
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
8010
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
8011
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8012
----- ------------ --------------- ----- ------------ ---------------
8013
2 1.976638 1 He s 1 -1.563709 1 He s
8014
3 -1.213669 1 He s 4 0.400374 1 He s
8017
alpha - beta orbital overlaps
8018
-----------------------------
8023
overlap 1.000 0.998 0.998 1.000
8025
--------------------------
8026
Expectation value of S2:
8027
--------------------------
8028
<S2> = 2.0000 (Exact = 2.0000)
8031
Task times cpu: 0.5s wall: 0.6s
8038
xc_inp: hfexch multiplicative factor not found.
8039
cm06-hf uses PW91LDA as defaults.These defaults cannot be changed
8045
int_init: cando_txs set to always be F
8046
Caching 1-el integrals
8050
SCF calculation type: DFT
8051
Wavefunction type: spin polarized.
8053
No. of electrons : 2
8057
Spin multiplicity: 3
8058
Use of symmetry is: off; symmetry adaption is: off
8059
Maximum number of iterations: 30
8060
AO basis - number of functions: 4
8062
Convergence on energy requested: 1.00D-06
8063
Convergence on density requested: 1.00D-05
8064
Convergence on gradient requested: 5.00D-04
8068
Hartree-Fock (Exact) Exchange 1.000
8069
M06-HF Correlation Potential 1.000 non-local
8073
Grid used for XC integration: medium
8074
Radial quadrature: Mura-Knowles
8075
Angular quadrature: Lebedev.
8076
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
8077
--- ---------- --------- --------- ---------
8080
Number of quadrature shells: 49
8081
Spatial weights used: Erf1
8083
Convergence Information
8084
-----------------------
8085
Convergence aids based upon iterative change in
8086
total energy or number of iterations.
8087
Levelshifting, if invoked, occurs when the
8088
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
8089
DIIS, if invoked, will attempt to extrapolate
8090
using up to (NFOCK): 10 stored Fock matrices.
8092
Damping( 0%) Levelshifting(0.5) DIIS
8093
--------------- ------------------- ---------------
8094
dE on: start ASAP start
8095
dE off: 2 iters 30 iters 30 iters
8098
Screening Tolerance Information
8099
-------------------------------
8100
Density screening/tol_rho: 1.00D-10
8101
AO Gaussian exp screening on grid/accAOfunc: 14
8102
CD Gaussian exp screening on grid/accCDfunc: 20
8103
XC Gaussian exp screening on grid/accXCfunc: 20
8104
Schwarz screening/accCoul: 1.00D-08
8107
Superposition of Atomic Density Guess
8108
-------------------------------------
8110
Sum of atomic energies: -2.86104912
8112
Non-variational initial energy
8113
------------------------------
8115
Total energy = -2.861049
8116
1-e energy = -3.886256
8117
2-e energy = 1.025207
8121
Time after variat. SCF: 12.3
8122
Time prior to 1st pass: 12.3
8124
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
8125
Record size in doubles = 12289 No. of grid_pts per rec = 3070
8126
Max. records in memory = 9 Max. recs in file = 56063
8129
Memory utilization after 1st SCF pass:
8130
Heap Space remaining (MW): 13.00 12996173
8131
Stack Space remaining (MW): 13.11 13107061
8133
convergence iter energy DeltaE RMS-Dens Diis-err time
8134
---------------- ----- ----------------- --------- --------- --------- ------
8135
d= 0,ls=0.0,diis 1 -1.9487248993 -1.95D+00 1.37D-01 2.06D-01 12.4
8138
d= 0,ls=0.0,diis 2 -1.9784927935 -2.98D-02 2.85D-02 8.54D-03 12.5
8140
d= 0,ls=0.0,diis 3 -1.9797069587 -1.21D-03 6.26D-04 1.47D-05 12.6
8142
d= 0,ls=0.0,diis 4 -1.9797083709 -1.41D-06 7.81D-05 7.55D-08 12.7
8144
d= 0,ls=0.0,diis 5 -1.9797083804 -9.51D-09 1.54D-05 1.79D-09 12.8
8146
d= 0,ls=0.0,diis 6 -1.9797083806 -2.57D-10 4.49D-07 1.98D-12 12.9
8150
Total DFT energy = -1.979708380638
8151
One electron energy = -2.417331930382
8152
Coulomb energy = 1.321710981836
8153
Exchange-Corr. energy = -0.884087432093
8154
Nuclear repulsion energy = 0.000000000000
8156
Numeric. integr. density = 1.999999193824
8158
Total iterative time = 0.6s
8162
DFT Final Alpha Molecular Orbital Analysis
8163
------------------------------------------
8165
Vector 1 Occ=1.000000D+00 E=-1.544577D+00
8166
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
8167
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8168
----- ------------ --------------- ----- ------------ ---------------
8169
3 0.524136 1 He s 2 0.404470 1 He s
8171
Vector 2 Occ=1.000000D+00 E= 1.136725D-02
8172
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
8173
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8174
----- ------------ --------------- ----- ------------ ---------------
8175
4 1.501634 1 He s 3 -0.949925 1 He s
8177
Vector 3 Occ=0.000000D+00 E= 2.907963D+00
8178
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.7D-01
8179
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8180
----- ------------ --------------- ----- ------------ ---------------
8181
3 2.278707 1 He s 2 -1.570056 1 He s
8184
Vector 4 Occ=0.000000D+00 E= 1.705245D+01
8185
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
8186
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8187
----- ------------ --------------- ----- ------------ ---------------
8188
2 1.960247 1 He s 1 -1.564446 1 He s
8189
3 -1.187422 1 He s 4 0.387319 1 He s
8192
DFT Final Beta Molecular Orbital Analysis
8193
-----------------------------------------
8195
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
8196
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
8197
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8198
----- ------------ --------------- ----- ------------ ---------------
8199
3 0.534436 1 He s 2 0.393903 1 He s
8201
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
8202
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
8203
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8204
----- ------------ --------------- ----- ------------ ---------------
8205
4 1.425783 1 He s 3 -0.779137 1 He s
8208
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
8209
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
8210
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8211
----- ------------ --------------- ----- ------------ ---------------
8212
3 2.326776 1 He s 2 -1.542767 1 He s
8215
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
8216
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
8217
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8218
----- ------------ --------------- ----- ------------ ---------------
8219
2 1.976638 1 He s 1 -1.563709 1 He s
8220
3 -1.213669 1 He s 4 0.400374 1 He s
8223
alpha - beta orbital overlaps
8224
-----------------------------
8229
overlap 1.000 0.997 0.997 1.000
8231
--------------------------
8232
Expectation value of S2:
8233
--------------------------
8234
<S2> = 2.0000 (Exact = 2.0000)
8237
Task times cpu: 0.7s wall: 0.7s
8244
xc_inp: hfexch multiplicative factor not found.
8245
cm08-hx uses PW91LDA as defaults.These defaults cannot be changed
8251
int_init: cando_txs set to always be F
8252
Caching 1-el integrals
8256
SCF calculation type: DFT
8257
Wavefunction type: spin polarized.
8259
No. of electrons : 2
8263
Spin multiplicity: 3
8264
Use of symmetry is: off; symmetry adaption is: off
8265
Maximum number of iterations: 30
8266
AO basis - number of functions: 4
8268
Convergence on energy requested: 1.00D-06
8269
Convergence on density requested: 1.00D-05
8270
Convergence on gradient requested: 5.00D-04
8274
Hartree-Fock (Exact) Exchange 1.000
8275
M08-HX Correlation Potential 1.000 non-local
8279
Grid used for XC integration: medium
8280
Radial quadrature: Mura-Knowles
8281
Angular quadrature: Lebedev.
8282
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
8283
--- ---------- --------- --------- ---------
8286
Number of quadrature shells: 49
8287
Spatial weights used: Erf1
8289
Convergence Information
8290
-----------------------
8291
Convergence aids based upon iterative change in
8292
total energy or number of iterations.
8293
Levelshifting, if invoked, occurs when the
8294
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
8295
DIIS, if invoked, will attempt to extrapolate
8296
using up to (NFOCK): 10 stored Fock matrices.
8298
Damping( 0%) Levelshifting(0.5) DIIS
8299
--------------- ------------------- ---------------
8300
dE on: start ASAP start
8301
dE off: 2 iters 30 iters 30 iters
8304
Screening Tolerance Information
8305
-------------------------------
8306
Density screening/tol_rho: 1.00D-10
8307
AO Gaussian exp screening on grid/accAOfunc: 14
8308
CD Gaussian exp screening on grid/accCDfunc: 20
8309
XC Gaussian exp screening on grid/accXCfunc: 20
8310
Schwarz screening/accCoul: 1.00D-08
8313
Superposition of Atomic Density Guess
8314
-------------------------------------
8316
Sum of atomic energies: -2.86104912
8318
Non-variational initial energy
8319
------------------------------
8321
Total energy = -2.861049
8322
1-e energy = -3.886256
8323
2-e energy = 1.025207
8327
Time after variat. SCF: 12.9
8328
Time prior to 1st pass: 12.9
8330
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
8331
Record size in doubles = 12289 No. of grid_pts per rec = 3070
8332
Max. records in memory = 9 Max. recs in file = 56063
8335
Memory utilization after 1st SCF pass:
8336
Heap Space remaining (MW): 13.00 12996173
8337
Stack Space remaining (MW): 13.11 13107061
8339
convergence iter energy DeltaE RMS-Dens Diis-err time
8340
---------------- ----- ----------------- --------- --------- --------- ------
8341
d= 0,ls=0.0,diis 1 -1.9679879531 -1.97D+00 1.54D-01 2.09D-01 13.0
8344
d= 0,ls=0.0,diis 2 -2.0004236958 -3.24D-02 3.59D-02 1.07D-02 13.1
8346
d= 0,ls=0.0,diis 3 -2.0020072992 -1.58D-03 9.89D-04 1.43D-04 13.2
8348
d= 0,ls=0.0,diis 4 -2.0020134979 -6.20D-06 2.07D-04 1.56D-06 13.3
8350
d= 0,ls=0.0,diis 5 -2.0020135704 -7.25D-08 8.50D-06 3.13D-10 13.4
8354
Total DFT energy = -2.002013570372
8355
One electron energy = -2.418947774382
8356
Coulomb energy = 1.326022682264
8357
Exchange-Corr. energy = -0.909088478253
8358
Nuclear repulsion energy = 0.000000000000
8360
Numeric. integr. density = 1.999999202646
8362
Total iterative time = 0.5s
8366
DFT Final Alpha Molecular Orbital Analysis
8367
------------------------------------------
8369
Vector 1 Occ=1.000000D+00 E=-1.562645D+00
8370
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-01
8371
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8372
----- ------------ --------------- ----- ------------ ---------------
8373
3 0.516380 1 He s 2 0.419664 1 He s
8375
Vector 2 Occ=1.000000D+00 E= 2.839739D-03
8376
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
8377
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8378
----- ------------ --------------- ----- ------------ ---------------
8379
4 1.493561 1 He s 3 -0.925769 1 He s
8381
Vector 3 Occ=0.000000D+00 E= 2.819562D+00
8382
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01
8383
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8384
----- ------------ --------------- ----- ------------ ---------------
8385
3 2.301290 1 He s 2 -1.591431 1 He s
8388
Vector 4 Occ=0.000000D+00 E= 1.775196D+01
8389
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01
8390
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8391
----- ------------ --------------- ----- ------------ ---------------
8392
2 1.939154 1 He s 1 -1.566160 1 He s
8393
3 -1.166157 1 He s 4 0.380919 1 He s
8396
DFT Final Beta Molecular Orbital Analysis
8397
-----------------------------------------
8399
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
8400
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
8401
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8402
----- ------------ --------------- ----- ------------ ---------------
8403
3 0.534436 1 He s 2 0.393903 1 He s
8405
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
8406
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
8407
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8408
----- ------------ --------------- ----- ------------ ---------------
8409
4 1.425783 1 He s 3 -0.779137 1 He s
8412
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
8413
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
8414
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8415
----- ------------ --------------- ----- ------------ ---------------
8416
3 2.326776 1 He s 2 -1.542767 1 He s
8419
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
8420
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
8421
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8422
----- ------------ --------------- ----- ------------ ---------------
8423
2 1.976638 1 He s 1 -1.563709 1 He s
8424
3 -1.213669 1 He s 4 0.400374 1 He s
8427
alpha - beta orbital overlaps
8428
-----------------------------
8433
overlap 1.000 0.998 0.997 1.000
8435
--------------------------
8436
Expectation value of S2:
8437
--------------------------
8438
<S2> = 2.0000 (Exact = 2.0000)
8441
Task times cpu: 0.5s wall: 0.5s
8448
xc_inp: hfexch multiplicative factor not found.
8449
cm08-so uses PW91LDA as defaults.These defaults cannot be changed
8455
int_init: cando_txs set to always be F
8456
Caching 1-el integrals
8460
SCF calculation type: DFT
8461
Wavefunction type: spin polarized.
8463
No. of electrons : 2
8467
Spin multiplicity: 3
8468
Use of symmetry is: off; symmetry adaption is: off
8469
Maximum number of iterations: 30
8470
AO basis - number of functions: 4
8472
Convergence on energy requested: 1.00D-06
8473
Convergence on density requested: 1.00D-05
8474
Convergence on gradient requested: 5.00D-04
8478
Hartree-Fock (Exact) Exchange 1.000
8479
M08-SO Correlation Potential 1.000 non-local
8483
Grid used for XC integration: medium
8484
Radial quadrature: Mura-Knowles
8485
Angular quadrature: Lebedev.
8486
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
8487
--- ---------- --------- --------- ---------
8490
Number of quadrature shells: 49
8491
Spatial weights used: Erf1
8493
Convergence Information
8494
-----------------------
8495
Convergence aids based upon iterative change in
8496
total energy or number of iterations.
8497
Levelshifting, if invoked, occurs when the
8498
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
8499
DIIS, if invoked, will attempt to extrapolate
8500
using up to (NFOCK): 10 stored Fock matrices.
8502
Damping( 0%) Levelshifting(0.5) DIIS
8503
--------------- ------------------- ---------------
8504
dE on: start ASAP start
8505
dE off: 2 iters 30 iters 30 iters
8508
Screening Tolerance Information
8509
-------------------------------
8510
Density screening/tol_rho: 1.00D-10
8511
AO Gaussian exp screening on grid/accAOfunc: 14
8512
CD Gaussian exp screening on grid/accCDfunc: 20
8513
XC Gaussian exp screening on grid/accXCfunc: 20
8514
Schwarz screening/accCoul: 1.00D-08
8517
Superposition of Atomic Density Guess
8518
-------------------------------------
8520
Sum of atomic energies: -2.86104912
8522
Non-variational initial energy
8523
------------------------------
8525
Total energy = -2.861049
8526
1-e energy = -3.886256
8527
2-e energy = 1.025207
8531
Time after variat. SCF: 13.4
8532
Time prior to 1st pass: 13.4
8534
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
8535
Record size in doubles = 12289 No. of grid_pts per rec = 3070
8536
Max. records in memory = 9 Max. recs in file = 56063
8539
Memory utilization after 1st SCF pass:
8540
Heap Space remaining (MW): 13.00 12996173
8541
Stack Space remaining (MW): 13.11 13107061
8543
convergence iter energy DeltaE RMS-Dens Diis-err time
8544
---------------- ----- ----------------- --------- --------- --------- ------
8545
d= 0,ls=0.0,diis 1 -1.9606904122 -1.96D+00 1.51D-01 2.01D-01 13.5
8548
d= 0,ls=0.0,diis 2 -1.9919164340 -3.12D-02 3.26D-02 1.13D-02 13.6
8550
d= 0,ls=0.0,diis 3 -1.9934256718 -1.51D-03 6.21D-04 3.24D-05 13.7
8552
d= 0,ls=0.0,diis 4 -1.9934277602 -2.09D-06 1.21D-04 2.03D-07 13.8
8554
d= 0,ls=0.0,diis 5 -1.9934277876 -2.74D-08 2.54D-05 7.40D-09 13.9
8556
d= 0,ls=0.0,diis 6 -1.9934277884 -8.55D-10 9.12D-08 3.05D-14 14.0
8560
Total DFT energy = -1.993427788433
8561
One electron energy = -2.419176134716
8562
Coulomb energy = 1.324772023408
8563
Exchange-Corr. energy = -0.899023677126
8564
Nuclear repulsion energy = 0.000000000000
8566
Numeric. integr. density = 1.999999201219
8568
Total iterative time = 0.6s
8572
DFT Final Alpha Molecular Orbital Analysis
8573
------------------------------------------
8575
Vector 1 Occ=1.000000D+00 E=-1.555089D+00
8576
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
8577
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8578
----- ------------ --------------- ----- ------------ ---------------
8579
3 0.521380 1 He s 2 0.411123 1 He s
8581
Vector 2 Occ=1.000000D+00 E= 3.853198D-03
8582
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
8583
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8584
----- ------------ --------------- ----- ------------ ---------------
8585
4 1.494810 1 He s 3 -0.931416 1 He s
8587
Vector 3 Occ=0.000000D+00 E= 2.853868D+00
8588
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
8589
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8590
----- ------------ --------------- ----- ------------ ---------------
8591
3 2.294944 1 He s 2 -1.585367 1 He s
8594
Vector 4 Occ=0.000000D+00 E= 1.707571D+01
8595
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
8596
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8597
----- ------------ --------------- ----- ------------ ---------------
8598
2 1.946052 1 He s 1 -1.565526 1 He s
8599
3 -1.171928 1 He s 4 0.382341 1 He s
8602
DFT Final Beta Molecular Orbital Analysis
8603
-----------------------------------------
8605
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
8606
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
8607
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8608
----- ------------ --------------- ----- ------------ ---------------
8609
3 0.534436 1 He s 2 0.393903 1 He s
8611
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
8612
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
8613
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8614
----- ------------ --------------- ----- ------------ ---------------
8615
4 1.425783 1 He s 3 -0.779137 1 He s
8618
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
8619
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
8620
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8621
----- ------------ --------------- ----- ------------ ---------------
8622
3 2.326776 1 He s 2 -1.542767 1 He s
8625
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
8626
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
8627
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8628
----- ------------ --------------- ----- ------------ ---------------
8629
2 1.976638 1 He s 1 -1.563709 1 He s
8630
3 -1.213669 1 He s 4 0.400374 1 He s
8633
alpha - beta orbital overlaps
8634
-----------------------------
8639
overlap 1.000 0.998 0.997 1.000
8641
--------------------------
8642
Expectation value of S2:
8643
--------------------------
8644
<S2> = 2.0000 (Exact = 2.0000)
8647
Task times cpu: 0.6s wall: 0.6s
8654
xc_inp: hfexch multiplicative factor not found.
8655
cm11 uses PW91LDA as defaults.These defaults cannot be changed
8661
int_init: cando_txs set to always be F
8662
Caching 1-el integrals
8666
SCF calculation type: DFT
8667
Wavefunction type: spin polarized.
8669
No. of electrons : 2
8673
Spin multiplicity: 3
8674
Use of symmetry is: off; symmetry adaption is: off
8675
Maximum number of iterations: 30
8676
AO basis - number of functions: 4
8678
Convergence on energy requested: 1.00D-06
8679
Convergence on density requested: 1.00D-05
8680
Convergence on gradient requested: 5.00D-04
8684
Hartree-Fock (Exact) Exchange 1.000
8685
M11 Correlation Potential 1.000 non-local
8689
Grid used for XC integration: medium
8690
Radial quadrature: Mura-Knowles
8691
Angular quadrature: Lebedev.
8692
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
8693
--- ---------- --------- --------- ---------
8696
Number of quadrature shells: 49
8697
Spatial weights used: Erf1
8699
Convergence Information
8700
-----------------------
8701
Convergence aids based upon iterative change in
8702
total energy or number of iterations.
8703
Levelshifting, if invoked, occurs when the
8704
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
8705
DIIS, if invoked, will attempt to extrapolate
8706
using up to (NFOCK): 10 stored Fock matrices.
8708
Damping( 0%) Levelshifting(0.5) DIIS
8709
--------------- ------------------- ---------------
8710
dE on: start ASAP start
8711
dE off: 2 iters 30 iters 30 iters
8714
Screening Tolerance Information
8715
-------------------------------
8716
Density screening/tol_rho: 1.00D-10
8717
AO Gaussian exp screening on grid/accAOfunc: 14
8718
CD Gaussian exp screening on grid/accCDfunc: 20
8719
XC Gaussian exp screening on grid/accXCfunc: 20
8720
Schwarz screening/accCoul: 1.00D-08
8723
Superposition of Atomic Density Guess
8724
-------------------------------------
8726
Sum of atomic energies: -2.86104912
8728
Non-variational initial energy
8729
------------------------------
8731
Total energy = -2.861049
8732
1-e energy = -3.886256
8733
2-e energy = 1.025207
8737
Time after variat. SCF: 14.0
8738
Time prior to 1st pass: 14.0
8740
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
8741
Record size in doubles = 12289 No. of grid_pts per rec = 3070
8742
Max. records in memory = 9 Max. recs in file = 56063
8745
Memory utilization after 1st SCF pass:
8746
Heap Space remaining (MW): 13.00 12996173
8747
Stack Space remaining (MW): 13.11 13107061
8749
convergence iter energy DeltaE RMS-Dens Diis-err time
8750
---------------- ----- ----------------- --------- --------- --------- ------
8751
d= 0,ls=0.0,diis 1 -1.9669478435 -1.97D+00 1.48D-01 2.07D-01 14.1
8754
d= 0,ls=0.0,diis 2 -1.9986842065 -3.17D-02 3.92D-02 1.05D-02 14.2
8756
d= 0,ls=0.0,diis 3 -2.0003357118 -1.65D-03 1.66D-04 1.39D-05 14.3
8758
d= 0,ls=0.0,diis 4 -2.0003362027 -4.91D-07 2.97D-05 2.67D-07 14.4
8760
d= 0,ls=0.0,diis 5 -2.0003362123 -9.63D-09 1.90D-06 1.61D-11 14.5
8764
Total DFT energy = -2.000336212295
8765
One electron energy = -2.419221621172
8766
Coulomb energy = 1.326530580142
8767
Exchange-Corr. energy = -0.907645171265
8768
Nuclear repulsion energy = 0.000000000000
8770
Numeric. integr. density = 1.999999202351
8772
Total iterative time = 0.5s
8776
DFT Final Alpha Molecular Orbital Analysis
8777
------------------------------------------
8779
Vector 1 Occ=1.000000D+00 E=-1.570509D+00
8780
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-01
8781
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8782
----- ------------ --------------- ----- ------------ ---------------
8783
3 0.517408 1 He s 2 0.416533 1 He s
8785
Vector 2 Occ=1.000000D+00 E= 3.621059D-03
8786
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
8787
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8788
----- ------------ --------------- ----- ------------ ---------------
8789
4 1.493801 1 He s 3 -0.927203 1 He s
8791
Vector 3 Occ=0.000000D+00 E= 2.862660D+00
8792
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
8793
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8794
----- ------------ --------------- ----- ------------ ---------------
8795
3 2.295284 1 He s 2 -1.581383 1 He s
8798
Vector 4 Occ=0.000000D+00 E= 1.759786D+01
8799
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
8800
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8801
----- ------------ --------------- ----- ------------ ---------------
8802
2 1.948080 1 He s 1 -1.565574 1 He s
8803
3 -1.176354 1 He s 4 0.384587 1 He s
8806
DFT Final Beta Molecular Orbital Analysis
8807
-----------------------------------------
8809
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
8810
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
8811
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8812
----- ------------ --------------- ----- ------------ ---------------
8813
3 0.534436 1 He s 2 0.393903 1 He s
8815
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
8816
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
8817
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8818
----- ------------ --------------- ----- ------------ ---------------
8819
4 1.425783 1 He s 3 -0.779137 1 He s
8822
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
8823
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
8824
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8825
----- ------------ --------------- ----- ------------ ---------------
8826
3 2.326776 1 He s 2 -1.542767 1 He s
8829
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
8830
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
8831
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8832
----- ------------ --------------- ----- ------------ ---------------
8833
2 1.976638 1 He s 1 -1.563709 1 He s
8834
3 -1.213669 1 He s 4 0.400374 1 He s
8837
alpha - beta orbital overlaps
8838
-----------------------------
8843
overlap 1.000 0.998 0.998 1.000
8845
--------------------------
8846
Expectation value of S2:
8847
--------------------------
8848
<S2> = 2.0000 (Exact = 2.0000)
8851
Task times cpu: 0.5s wall: 0.5s
8858
xc_inp: hfexch multiplicative factor not found.
8859
cm11-l uses PW91LDA as defaults.These defaults cannot be changed
8865
int_init: cando_txs set to always be F
8866
Caching 1-el integrals
8870
SCF calculation type: DFT
8871
Wavefunction type: spin polarized.
8873
No. of electrons : 2
8877
Spin multiplicity: 3
8878
Use of symmetry is: off; symmetry adaption is: off
8879
Maximum number of iterations: 30
8880
AO basis - number of functions: 4
8882
Convergence on energy requested: 1.00D-06
8883
Convergence on density requested: 1.00D-05
8884
Convergence on gradient requested: 5.00D-04
8888
Hartree-Fock (Exact) Exchange 1.000
8889
M11-L Correlation Potential 1.000 non-local
8893
Grid used for XC integration: medium
8894
Radial quadrature: Mura-Knowles
8895
Angular quadrature: Lebedev.
8896
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
8897
--- ---------- --------- --------- ---------
8900
Number of quadrature shells: 49
8901
Spatial weights used: Erf1
8903
Convergence Information
8904
-----------------------
8905
Convergence aids based upon iterative change in
8906
total energy or number of iterations.
8907
Levelshifting, if invoked, occurs when the
8908
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
8909
DIIS, if invoked, will attempt to extrapolate
8910
using up to (NFOCK): 10 stored Fock matrices.
8912
Damping( 0%) Levelshifting(0.5) DIIS
8913
--------------- ------------------- ---------------
8914
dE on: start ASAP start
8915
dE off: 2 iters 30 iters 30 iters
8918
Screening Tolerance Information
8919
-------------------------------
8920
Density screening/tol_rho: 1.00D-10
8921
AO Gaussian exp screening on grid/accAOfunc: 14
8922
CD Gaussian exp screening on grid/accCDfunc: 20
8923
XC Gaussian exp screening on grid/accXCfunc: 20
8924
Schwarz screening/accCoul: 1.00D-08
8927
Superposition of Atomic Density Guess
8928
-------------------------------------
8930
Sum of atomic energies: -2.86104912
8932
Non-variational initial energy
8933
------------------------------
8935
Total energy = -2.861049
8936
1-e energy = -3.886256
8937
2-e energy = 1.025207
8941
Time after variat. SCF: 14.5
8942
Time prior to 1st pass: 14.5
8944
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
8945
Record size in doubles = 12289 No. of grid_pts per rec = 3070
8946
Max. records in memory = 9 Max. recs in file = 56063
8949
Memory utilization after 1st SCF pass:
8950
Heap Space remaining (MW): 13.00 12996173
8951
Stack Space remaining (MW): 13.11 13107061
8953
convergence iter energy DeltaE RMS-Dens Diis-err time
8954
---------------- ----- ----------------- --------- --------- --------- ------
8955
d= 0,ls=0.0,diis 1 -1.9274215573 -1.93D+00 1.31D-01 1.94D-01 14.6
8958
d= 0,ls=0.0,diis 2 -1.9557980017 -2.84D-02 4.50D-02 1.48D-02 14.7
8960
d= 0,ls=0.0,diis 3 -1.9581676858 -2.37D-03 1.41D-03 1.45D-04 14.8
8962
d= 0,ls=0.0,diis 4 -1.9581754880 -7.80D-06 4.63D-04 4.72D-06 14.9
8964
d= 0,ls=0.0,diis 5 -1.9581759524 -4.64D-07 7.90D-05 4.17D-08 15.0
8966
d= 0,ls=0.0,diis 6 -1.9581759588 -6.47D-09 8.70D-07 2.31D-11 15.1
8970
Total DFT energy = -1.958175958849
8971
One electron energy = -2.416582849091
8972
Coulomb energy = 1.322389658734
8973
Exchange-Corr. energy = -0.863982768492
8974
Nuclear repulsion energy = 0.000000000000
8976
Numeric. integr. density = 1.999999196551
8978
Total iterative time = 0.6s
8982
DFT Final Alpha Molecular Orbital Analysis
8983
------------------------------------------
8985
Vector 1 Occ=1.000000D+00 E=-1.546175D+00
8986
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-01
8987
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8988
----- ------------ --------------- ----- ------------ ---------------
8989
3 0.513948 1 He s 2 0.424674 1 He s
8991
Vector 2 Occ=1.000000D+00 E= 5.515598D-03
8992
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
8993
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8994
----- ------------ --------------- ----- ------------ ---------------
8995
4 1.499278 1 He s 3 -0.938478 1 He s
8997
Vector 3 Occ=0.000000D+00 E= 2.913451D+00
8998
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
8999
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9000
----- ------------ --------------- ----- ------------ ---------------
9001
3 2.300217 1 He s 2 -1.599265 1 He s
9004
Vector 4 Occ=0.000000D+00 E= 1.782794D+01
9005
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01
9006
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9007
----- ------------ --------------- ----- ------------ ---------------
9008
2 1.931917 1 He s 1 -1.566720 1 He s
9009
3 -1.159169 1 He s 4 0.378368 1 He s
9012
DFT Final Beta Molecular Orbital Analysis
9013
-----------------------------------------
9015
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
9016
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
9017
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9018
----- ------------ --------------- ----- ------------ ---------------
9019
3 0.534436 1 He s 2 0.393903 1 He s
9021
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
9022
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
9023
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9024
----- ------------ --------------- ----- ------------ ---------------
9025
4 1.425783 1 He s 3 -0.779137 1 He s
9028
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
9029
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
9030
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9031
----- ------------ --------------- ----- ------------ ---------------
9032
3 2.326776 1 He s 2 -1.542767 1 He s
9035
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
9036
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
9037
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9038
----- ------------ --------------- ----- ------------ ---------------
9039
2 1.976638 1 He s 1 -1.563709 1 He s
9040
3 -1.213669 1 He s 4 0.400374 1 He s
9043
alpha - beta orbital overlaps
9044
-----------------------------
9049
overlap 1.000 0.997 0.997 1.000
9051
--------------------------
9052
Expectation value of S2:
9053
--------------------------
9054
<S2> = 2.0000 (Exact = 2.0000)
9057
Task times cpu: 0.6s wall: 0.6s
9064
xc_inp: hfexch multiplicative factor not found.
9065
Bc95 uses PW91LDA as defaults.These defaults cannot be changed
9071
int_init: cando_txs set to always be F
9072
Caching 1-el integrals
9076
SCF calculation type: DFT
9077
Wavefunction type: spin polarized.
9079
No. of electrons : 2
9083
Spin multiplicity: 3
9084
Use of symmetry is: off; symmetry adaption is: off
9085
Maximum number of iterations: 30
9086
AO basis - number of functions: 4
9088
Convergence on energy requested: 1.00D-06
9089
Convergence on density requested: 1.00D-05
9090
Convergence on gradient requested: 5.00D-04
9094
Hartree-Fock (Exact) Exchange 1.000
9095
B95 Correlation Potential 1.000 non-local
9099
Grid used for XC integration: medium
9100
Radial quadrature: Mura-Knowles
9101
Angular quadrature: Lebedev.
9102
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
9103
--- ---------- --------- --------- ---------
9106
Number of quadrature shells: 49
9107
Spatial weights used: Erf1
9109
Convergence Information
9110
-----------------------
9111
Convergence aids based upon iterative change in
9112
total energy or number of iterations.
9113
Levelshifting, if invoked, occurs when the
9114
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
9115
DIIS, if invoked, will attempt to extrapolate
9116
using up to (NFOCK): 10 stored Fock matrices.
9118
Damping( 0%) Levelshifting(0.5) DIIS
9119
--------------- ------------------- ---------------
9120
dE on: start ASAP start
9121
dE off: 2 iters 30 iters 30 iters
9124
Screening Tolerance Information
9125
-------------------------------
9126
Density screening/tol_rho: 1.00D-10
9127
AO Gaussian exp screening on grid/accAOfunc: 14
9128
CD Gaussian exp screening on grid/accCDfunc: 20
9129
XC Gaussian exp screening on grid/accXCfunc: 20
9130
Schwarz screening/accCoul: 1.00D-08
9133
Superposition of Atomic Density Guess
9134
-------------------------------------
9136
Sum of atomic energies: -2.86104912
9138
Non-variational initial energy
9139
------------------------------
9141
Total energy = -2.861049
9142
1-e energy = -3.886256
9143
2-e energy = 1.025207
9147
Time after variat. SCF: 15.1
9148
Time prior to 1st pass: 15.1
9150
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
9151
Record size in doubles = 12289 No. of grid_pts per rec = 3070
9152
Max. records in memory = 9 Max. recs in file = 56063
9155
Memory utilization after 1st SCF pass:
9156
Heap Space remaining (MW): 13.00 12996173
9157
Stack Space remaining (MW): 13.11 13107061
9159
convergence iter energy DeltaE RMS-Dens Diis-err time
9160
---------------- ----- ----------------- --------- --------- --------- ------
9161
d= 0,ls=0.0,diis 1 -1.9566475432 -1.96D+00 1.49D-01 2.08D-01 15.2
9164
d= 0,ls=0.0,diis 2 -1.9872486708 -3.06D-02 3.19D-02 7.13D-03 15.3
9166
d= 0,ls=0.0,diis 3 -1.9882897101 -1.04D-03 4.90D-04 1.77D-06 15.4
9168
d= 0,ls=0.0,diis 4 -1.9882899004 -1.90D-07 7.45D-05 3.24D-08 15.4
9170
d= 0,ls=0.0,diis 5 -1.9882899052 -4.79D-09 6.13D-06 2.79D-10 15.5
9174
Total DFT energy = -1.988289905153
9175
One electron energy = -2.419695123510
9176
Coulomb energy = 1.324198005773
9177
Exchange-Corr. energy = -0.892792787417
9178
Nuclear repulsion energy = 0.000000000000
9180
Numeric. integr. density = 1.999999202001
9182
Total iterative time = 0.4s
9186
DFT Final Alpha Molecular Orbital Analysis
9187
------------------------------------------
9189
Vector 1 Occ=1.000000D+00 E=-1.549670D+00
9190
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
9191
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9192
----- ------------ --------------- ----- ------------ ---------------
9193
3 0.528665 1 He s 2 0.401115 1 He s
9195
Vector 2 Occ=1.000000D+00 E= 1.089042D-02
9196
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
9197
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9198
----- ------------ --------------- ----- ------------ ---------------
9199
4 1.494059 1 He s 3 -0.931886 1 He s
9201
Vector 3 Occ=0.000000D+00 E= 2.820434D+00
9202
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
9203
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9204
----- ------------ --------------- ----- ------------ ---------------
9205
3 2.289043 1 He s 2 -1.577627 1 He s
9208
Vector 4 Occ=0.000000D+00 E= 1.697898D+01
9209
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
9210
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9211
----- ------------ --------------- ----- ------------ ---------------
9212
2 1.954398 1 He s 1 -1.564777 1 He s
9213
3 -1.179804 1 He s 4 0.385006 1 He s
9216
DFT Final Beta Molecular Orbital Analysis
9217
-----------------------------------------
9219
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
9220
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
9221
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9222
----- ------------ --------------- ----- ------------ ---------------
9223
3 0.534436 1 He s 2 0.393903 1 He s
9225
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
9226
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
9227
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9228
----- ------------ --------------- ----- ------------ ---------------
9229
4 1.425783 1 He s 3 -0.779137 1 He s
9232
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
9233
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
9234
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9235
----- ------------ --------------- ----- ------------ ---------------
9236
3 2.326776 1 He s 2 -1.542767 1 He s
9239
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
9240
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
9241
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9242
----- ------------ --------------- ----- ------------ ---------------
9243
2 1.976638 1 He s 1 -1.563709 1 He s
9244
3 -1.213669 1 He s 4 0.400374 1 He s
9247
alpha - beta orbital overlaps
9248
-----------------------------
9253
overlap 1.000 0.998 0.998 1.000
9255
--------------------------
9256
Expectation value of S2:
9257
--------------------------
9258
<S2> = 2.0000 (Exact = 2.0000)
9261
Task times cpu: 0.4s wall: 0.4s
9268
xc_inp: hfexch multiplicative factor not found.
9269
cpw6b95 uses PW91LDA as defaults.These defaults cannot be changed
9275
int_init: cando_txs set to always be F
9276
Caching 1-el integrals
9280
SCF calculation type: DFT
9281
Wavefunction type: spin polarized.
9283
No. of electrons : 2
9287
Spin multiplicity: 3
9288
Use of symmetry is: off; symmetry adaption is: off
9289
Maximum number of iterations: 30
9290
AO basis - number of functions: 4
9292
Convergence on energy requested: 1.00D-06
9293
Convergence on density requested: 1.00D-05
9294
Convergence on gradient requested: 5.00D-04
9298
Hartree-Fock (Exact) Exchange 1.000
9299
PW6B95 Correlation Potential 1.000 non-local
9303
Grid used for XC integration: medium
9304
Radial quadrature: Mura-Knowles
9305
Angular quadrature: Lebedev.
9306
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
9307
--- ---------- --------- --------- ---------
9310
Number of quadrature shells: 49
9311
Spatial weights used: Erf1
9313
Convergence Information
9314
-----------------------
9315
Convergence aids based upon iterative change in
9316
total energy or number of iterations.
9317
Levelshifting, if invoked, occurs when the
9318
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
9319
DIIS, if invoked, will attempt to extrapolate
9320
using up to (NFOCK): 10 stored Fock matrices.
9322
Damping( 0%) Levelshifting(0.5) DIIS
9323
--------------- ------------------- ---------------
9324
dE on: start ASAP start
9325
dE off: 2 iters 30 iters 30 iters
9328
Screening Tolerance Information
9329
-------------------------------
9330
Density screening/tol_rho: 1.00D-10
9331
AO Gaussian exp screening on grid/accAOfunc: 14
9332
CD Gaussian exp screening on grid/accCDfunc: 20
9333
XC Gaussian exp screening on grid/accXCfunc: 20
9334
Schwarz screening/accCoul: 1.00D-08
9337
Superposition of Atomic Density Guess
9338
-------------------------------------
9340
Sum of atomic energies: -2.86104912
9342
Non-variational initial energy
9343
------------------------------
9345
Total energy = -2.861049
9346
1-e energy = -3.886256
9347
2-e energy = 1.025207
9351
Time after variat. SCF: 15.5
9352
Time prior to 1st pass: 15.5
9354
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
9355
Record size in doubles = 12289 No. of grid_pts per rec = 3070
9356
Max. records in memory = 9 Max. recs in file = 56063
9359
Memory utilization after 1st SCF pass:
9360
Heap Space remaining (MW): 13.00 12996173
9361
Stack Space remaining (MW): 13.11 13107061
9363
convergence iter energy DeltaE RMS-Dens Diis-err time
9364
---------------- ----- ----------------- --------- --------- --------- ------
9365
d= 0,ls=0.0,diis 1 -1.9568129720 -1.96D+00 1.49D-01 2.08D-01 15.6
9368
d= 0,ls=0.0,diis 2 -1.9873851984 -3.06D-02 3.19D-02 7.13D-03 15.7
9370
d= 0,ls=0.0,diis 3 -1.9884267111 -1.04D-03 4.53D-04 1.61D-06 15.8
9372
d= 0,ls=0.0,diis 4 -1.9884268786 -1.68D-07 7.04D-05 2.98D-08 15.9
9374
d= 0,ls=0.0,diis 5 -1.9884268830 -4.33D-09 5.58D-06 2.36D-10 15.9
9378
Total DFT energy = -1.988426882977
9379
One electron energy = -2.419727122906
9380
Coulomb energy = 1.324203727363
9381
Exchange-Corr. energy = -0.892903487434
9382
Nuclear repulsion energy = 0.000000000000
9384
Numeric. integr. density = 1.999999202116
9386
Total iterative time = 0.4s
9390
DFT Final Alpha Molecular Orbital Analysis
9391
------------------------------------------
9393
Vector 1 Occ=1.000000D+00 E=-1.549739D+00
9394
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
9395
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9396
----- ------------ --------------- ----- ------------ ---------------
9397
3 0.528819 1 He s 2 0.400969 1 He s
9399
Vector 2 Occ=1.000000D+00 E= 1.088329D-02
9400
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
9401
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9402
----- ------------ --------------- ----- ------------ ---------------
9403
4 1.493953 1 He s 3 -0.931659 1 He s
9405
Vector 3 Occ=0.000000D+00 E= 2.819484D+00
9406
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
9407
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9408
----- ------------ --------------- ----- ------------ ---------------
9409
3 2.289127 1 He s 2 -1.577699 1 He s
9412
Vector 4 Occ=0.000000D+00 E= 1.697733D+01
9413
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
9414
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9415
----- ------------ --------------- ----- ------------ ---------------
9416
2 1.954363 1 He s 1 -1.564778 1 He s
9417
3 -1.179751 1 He s 4 0.384996 1 He s
9420
DFT Final Beta Molecular Orbital Analysis
9421
-----------------------------------------
9423
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
9424
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
9425
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9426
----- ------------ --------------- ----- ------------ ---------------
9427
3 0.534436 1 He s 2 0.393903 1 He s
9429
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
9430
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
9431
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9432
----- ------------ --------------- ----- ------------ ---------------
9433
4 1.425783 1 He s 3 -0.779137 1 He s
9436
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
9437
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
9438
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9439
----- ------------ --------------- ----- ------------ ---------------
9440
3 2.326776 1 He s 2 -1.542767 1 He s
9443
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
9444
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
9445
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9446
----- ------------ --------------- ----- ------------ ---------------
9447
2 1.976638 1 He s 1 -1.563709 1 He s
9448
3 -1.213669 1 He s 4 0.400374 1 He s
9451
alpha - beta orbital overlaps
9452
-----------------------------
9457
overlap 1.000 0.998 0.998 1.000
9459
--------------------------
9460
Expectation value of S2:
9461
--------------------------
9462
<S2> = 2.0000 (Exact = 2.0000)
9465
Task times cpu: 0.4s wall: 0.4s
9472
xc_inp: hfexch multiplicative factor not found.
9473
cpwb6k uses PW91LDA as defaults.These defaults cannot be changed
9479
int_init: cando_txs set to always be F
9480
Caching 1-el integrals
9484
SCF calculation type: DFT
9485
Wavefunction type: spin polarized.
9487
No. of electrons : 2
9491
Spin multiplicity: 3
9492
Use of symmetry is: off; symmetry adaption is: off
9493
Maximum number of iterations: 30
9494
AO basis - number of functions: 4
9496
Convergence on energy requested: 1.00D-06
9497
Convergence on density requested: 1.00D-05
9498
Convergence on gradient requested: 5.00D-04
9502
Hartree-Fock (Exact) Exchange 1.000
9503
PWB6K Correlation Potential 1.000 non-local
9507
Grid used for XC integration: medium
9508
Radial quadrature: Mura-Knowles
9509
Angular quadrature: Lebedev.
9510
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
9511
--- ---------- --------- --------- ---------
9514
Number of quadrature shells: 49
9515
Spatial weights used: Erf1
9517
Convergence Information
9518
-----------------------
9519
Convergence aids based upon iterative change in
9520
total energy or number of iterations.
9521
Levelshifting, if invoked, occurs when the
9522
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
9523
DIIS, if invoked, will attempt to extrapolate
9524
using up to (NFOCK): 10 stored Fock matrices.
9526
Damping( 0%) Levelshifting(0.5) DIIS
9527
--------------- ------------------- ---------------
9528
dE on: start ASAP start
9529
dE off: 2 iters 30 iters 30 iters
9532
Screening Tolerance Information
9533
-------------------------------
9534
Density screening/tol_rho: 1.00D-10
9535
AO Gaussian exp screening on grid/accAOfunc: 14
9536
CD Gaussian exp screening on grid/accCDfunc: 20
9537
XC Gaussian exp screening on grid/accXCfunc: 20
9538
Schwarz screening/accCoul: 1.00D-08
9541
Superposition of Atomic Density Guess
9542
-------------------------------------
9544
Sum of atomic energies: -2.86104912
9546
Non-variational initial energy
9547
------------------------------
9549
Total energy = -2.861049
9550
1-e energy = -3.886256
9551
2-e energy = 1.025207
9555
Time after variat. SCF: 16.0
9556
Time prior to 1st pass: 16.0
9558
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
9559
Record size in doubles = 12289 No. of grid_pts per rec = 3070
9560
Max. records in memory = 9 Max. recs in file = 56063
9563
Memory utilization after 1st SCF pass:
9564
Heap Space remaining (MW): 13.00 12996173
9565
Stack Space remaining (MW): 13.11 13107061
9567
convergence iter energy DeltaE RMS-Dens Diis-err time
9568
---------------- ----- ----------------- --------- --------- --------- ------
9569
d= 0,ls=0.0,diis 1 -1.9562741071 -1.96D+00 1.49D-01 2.09D-01 16.1
9572
d= 0,ls=0.0,diis 2 -1.9869442255 -3.07D-02 3.18D-02 7.13D-03 16.1
9574
d= 0,ls=0.0,diis 3 -1.9879835639 -1.04D-03 5.77D-04 2.18D-06 16.2
9576
d= 0,ls=0.0,diis 4 -1.9879838133 -2.49D-07 8.29D-05 3.81D-08 16.3
9578
d= 0,ls=0.0,diis 5 -1.9879838191 -5.84D-09 7.63D-06 4.06D-10 16.4
9582
Total DFT energy = -1.987983819148
9583
One electron energy = -2.419620072977
9584
Coulomb energy = 1.324180847002
9585
Exchange-Corr. energy = -0.892544593174
9586
Nuclear repulsion energy = 0.000000000000
9588
Numeric. integr. density = 1.999999201733
9590
Total iterative time = 0.4s
9594
DFT Final Alpha Molecular Orbital Analysis
9595
------------------------------------------
9597
Vector 1 Occ=1.000000D+00 E=-1.549514D+00
9598
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
9599
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9600
----- ------------ --------------- ----- ------------ ---------------
9601
3 0.528321 1 He s 2 0.401447 1 He s
9603
Vector 2 Occ=1.000000D+00 E= 1.090521D-02
9604
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
9605
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9606
----- ------------ --------------- ----- ------------ ---------------
9607
4 1.494308 1 He s 3 -0.932415 1 He s
9609
Vector 3 Occ=0.000000D+00 E= 2.822559D+00
9610
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
9611
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9612
----- ------------ --------------- ----- ------------ ---------------
9613
3 2.288846 1 He s 2 -1.577464 1 He s
9616
Vector 4 Occ=0.000000D+00 E= 1.698271D+01
9617
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
9618
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9619
----- ------------ --------------- ----- ------------ ---------------
9620
2 1.954478 1 He s 1 -1.564775 1 He s
9621
3 -1.179924 1 He s 4 0.385028 1 He s
9624
DFT Final Beta Molecular Orbital Analysis
9625
-----------------------------------------
9627
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
9628
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
9629
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9630
----- ------------ --------------- ----- ------------ ---------------
9631
3 0.534436 1 He s 2 0.393903 1 He s
9633
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
9634
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
9635
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9636
----- ------------ --------------- ----- ------------ ---------------
9637
4 1.425783 1 He s 3 -0.779137 1 He s
9640
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
9641
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
9642
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9643
----- ------------ --------------- ----- ------------ ---------------
9644
3 2.326776 1 He s 2 -1.542767 1 He s
9647
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
9648
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
9649
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9650
----- ------------ --------------- ----- ------------ ---------------
9651
2 1.976638 1 He s 1 -1.563709 1 He s
9652
3 -1.213669 1 He s 4 0.400374 1 He s
9655
alpha - beta orbital overlaps
9656
-----------------------------
9661
overlap 1.000 0.998 0.998 1.000
9663
--------------------------
9664
Expectation value of S2:
9665
--------------------------
9666
<S2> = 2.0000 (Exact = 2.0000)
9669
Task times cpu: 0.4s wall: 0.4s
9676
xc_inp: hfexch multiplicative factor not found.
9677
cvs98 uses PW91LDA as defaults.These defaults cannot be changed
9683
int_init: cando_txs set to always be F
9684
Caching 1-el integrals
9688
SCF calculation type: DFT
9689
Wavefunction type: spin polarized.
9691
No. of electrons : 2
9695
Spin multiplicity: 3
9696
Use of symmetry is: off; symmetry adaption is: off
9697
Maximum number of iterations: 30
9698
AO basis - number of functions: 4
9700
Convergence on energy requested: 1.00D-06
9701
Convergence on density requested: 1.00D-05
9702
Convergence on gradient requested: 5.00D-04
9706
Hartree-Fock (Exact) Exchange 1.000
9707
VS98 Correlation Functional 1.000 non-local
9711
Grid used for XC integration: medium
9712
Radial quadrature: Mura-Knowles
9713
Angular quadrature: Lebedev.
9714
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
9715
--- ---------- --------- --------- ---------
9718
Number of quadrature shells: 49
9719
Spatial weights used: Erf1
9721
Convergence Information
9722
-----------------------
9723
Convergence aids based upon iterative change in
9724
total energy or number of iterations.
9725
Levelshifting, if invoked, occurs when the
9726
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
9727
DIIS, if invoked, will attempt to extrapolate
9728
using up to (NFOCK): 10 stored Fock matrices.
9730
Damping( 0%) Levelshifting(0.5) DIIS
9731
--------------- ------------------- ---------------
9732
dE on: start ASAP start
9733
dE off: 2 iters 30 iters 30 iters
9736
Screening Tolerance Information
9737
-------------------------------
9738
Density screening/tol_rho: 1.00D-10
9739
AO Gaussian exp screening on grid/accAOfunc: 14
9740
CD Gaussian exp screening on grid/accCDfunc: 20
9741
XC Gaussian exp screening on grid/accXCfunc: 20
9742
Schwarz screening/accCoul: 1.00D-08
9745
Superposition of Atomic Density Guess
9746
-------------------------------------
9748
Sum of atomic energies: -2.86104912
9750
Non-variational initial energy
9751
------------------------------
9753
Total energy = -2.861049
9754
1-e energy = -3.886256
9755
2-e energy = 1.025207
9759
Time after variat. SCF: 16.4
9760
Time prior to 1st pass: 16.4
9762
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
9763
Record size in doubles = 12289 No. of grid_pts per rec = 3070
9764
Max. records in memory = 9 Max. recs in file = 56063
9767
Memory utilization after 1st SCF pass:
9768
Heap Space remaining (MW): 13.00 12996173
9769
Stack Space remaining (MW): 13.11 13107061
9771
convergence iter energy DeltaE RMS-Dens Diis-err time
9772
---------------- ----- ----------------- --------- --------- --------- ------
9773
d= 0,ls=0.0,diis 1 -1.9915116881 -1.99D+00 9.24D-02 1.94D-01 16.5
9776
d= 0,ls=0.0,diis 2 -2.0184984424 -2.70D-02 3.09D-02 7.61D-03 16.6
9778
d= 0,ls=0.0,diis 3 -2.0196440663 -1.15D-03 2.78D-03 2.50D-05 16.6
9780
d= 0,ls=0.0,diis 4 -2.0196490585 -4.99D-06 7.07D-04 1.26D-06 16.7
9782
d= 0,ls=0.0,diis 5 -2.0196493109 -2.52D-07 1.25D-05 2.81D-09 16.8
9784
d= 0,ls=0.0,diis 6 -2.0196493113 -3.66D-10 6.74D-07 1.01D-11 16.9
9788
Total DFT energy = -2.019649311258
9789
One electron energy = -2.409891417514
9790
Coulomb energy = 1.314067058759
9791
Exchange-Corr. energy = -0.923824952502
9792
Nuclear repulsion energy = 0.000000000000
9794
Numeric. integr. density = 1.999999173224
9796
Total iterative time = 0.5s
9800
DFT Final Alpha Molecular Orbital Analysis
9801
------------------------------------------
9803
Vector 1 Occ=1.000000D+00 E=-1.534519D+00
9804
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.9D-01
9805
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9806
----- ------------ --------------- ----- ------------ ---------------
9807
3 0.542704 1 He s 2 0.413967 1 He s
9809
Vector 2 Occ=1.000000D+00 E=-1.138654D-02
9810
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.8D+00
9811
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9812
----- ------------ --------------- ----- ------------ ---------------
9813
4 1.522029 1 He s 3 -0.979858 1 He s
9815
Vector 3 Occ=0.000000D+00 E= 2.761479D+00
9816
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.5D-01
9817
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9818
----- ------------ --------------- ----- ------------ ---------------
9819
3 2.266277 1 He s 2 -1.577424 1 He s
9822
Vector 4 Occ=0.000000D+00 E= 1.666688D+01
9823
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
9824
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9825
----- ------------ --------------- ----- ------------ ---------------
9826
2 1.953141 1 He s 1 -1.564917 1 He s
9827
3 -1.178514 1 He s 4 0.383565 1 He s
9830
DFT Final Beta Molecular Orbital Analysis
9831
-----------------------------------------
9833
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
9834
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
9835
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9836
----- ------------ --------------- ----- ------------ ---------------
9837
3 0.534436 1 He s 2 0.393903 1 He s
9839
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
9840
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
9841
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9842
----- ------------ --------------- ----- ------------ ---------------
9843
4 1.425783 1 He s 3 -0.779137 1 He s
9846
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
9847
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
9848
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9849
----- ------------ --------------- ----- ------------ ---------------
9850
3 2.326776 1 He s 2 -1.542767 1 He s
9853
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
9854
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
9855
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9856
----- ------------ --------------- ----- ------------ ---------------
9857
2 1.976638 1 He s 1 -1.563709 1 He s
9858
3 -1.213669 1 He s 4 0.400374 1 He s
9861
alpha - beta orbital overlaps
9862
-----------------------------
9867
overlap 0.999 0.995 0.995 1.000
9869
--------------------------
9870
Expectation value of S2:
9871
--------------------------
9872
<S2> = 2.0000 (Exact = 2.0000)
9875
Task times cpu: 0.5s wall: 0.5s
9882
pbe96 is a nonlocal functional; adding pw91lda local functional.
9888
int_init: cando_txs set to always be F
9889
Caching 1-el integrals
9893
SCF calculation type: DFT
9894
Wavefunction type: spin polarized.
9896
No. of electrons : 2
9900
Spin multiplicity: 3
9901
Use of symmetry is: off; symmetry adaption is: off
9902
Maximum number of iterations: 30
9903
AO basis - number of functions: 4
9905
Convergence on energy requested: 1.00D-06
9906
Convergence on density requested: 1.00D-05
9907
Convergence on gradient requested: 5.00D-04
9911
Perdew 1991 LDA Correlation Functional 1.000 local
9912
PerdewBurkeErnz. Correlation Functional 1.000 non-local
9916
Grid used for XC integration: medium
9917
Radial quadrature: Mura-Knowles
9918
Angular quadrature: Lebedev.
9919
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
9920
--- ---------- --------- --------- ---------
9923
Number of quadrature shells: 49
9924
Spatial weights used: Erf1
9926
Convergence Information
9927
-----------------------
9928
Convergence aids based upon iterative change in
9929
total energy or number of iterations.
9930
Levelshifting, if invoked, occurs when the
9931
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
9932
DIIS, if invoked, will attempt to extrapolate
9933
using up to (NFOCK): 10 stored Fock matrices.
9935
Damping( 0%) Levelshifting(0.5) DIIS
9936
--------------- ------------------- ---------------
9937
dE on: start ASAP start
9938
dE off: 2 iters 30 iters 30 iters
9941
Screening Tolerance Information
9942
-------------------------------
9943
Density screening/tol_rho: 1.00D-10
9944
AO Gaussian exp screening on grid/accAOfunc: 14
9945
CD Gaussian exp screening on grid/accCDfunc: 20
9946
XC Gaussian exp screening on grid/accXCfunc: 20
9947
Schwarz screening/accCoul: 1.00D-08
9950
Superposition of Atomic Density Guess
9951
-------------------------------------
9953
Sum of atomic energies: -2.86104912
9955
Non-variational initial energy
9956
------------------------------
9958
Total energy = -2.861049
9959
1-e energy = -3.886256
9960
2-e energy = 1.025207
9964
Time after variat. SCF: 16.9
9965
Time prior to 1st pass: 16.9
9967
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
9968
Record size in doubles = 12289 No. of grid_pts per rec = 3070
9969
Max. records in memory = 9 Max. recs in file = 56063
9972
Memory utilization after 1st SCF pass:
9973
Heap Space remaining (MW): 13.00 12996173
9974
Stack Space remaining (MW): 13.11 13107061
9976
convergence iter energy DeltaE RMS-Dens Diis-err time
9977
---------------- ----- ----------------- --------- --------- --------- ------
9978
d= 0,ls=0.0,diis 1 -1.1483749375 -1.15D+00 3.22D-02 1.06D-02 17.0
9981
d= 0,ls=0.0,diis 2 -1.1495768585 -1.20D-03 8.08D-04 3.53D-05 17.1
9983
d= 0,ls=0.0,diis 3 -1.1495803584 -3.50D-06 1.90D-04 2.57D-07 17.2
9985
d= 0,ls=0.0,diis 4 -1.1495803880 -2.96D-08 2.31D-05 6.41D-09 17.3
9987
d= 0,ls=0.0,diis 5 -1.1495803887 -7.25D-10 1.03D-07 3.19D-14 17.4
9991
Total DFT energy = -1.149580388726
9992
One electron energy = -2.374987357222
9993
Coulomb energy = 1.241829847197
9994
Exchange-Corr. energy = -0.016422878701
9995
Nuclear repulsion energy = 0.000000000000
9997
Numeric. integr. density = 1.999999155916
9999
Total iterative time = 0.5s
10003
DFT Final Alpha Molecular Orbital Analysis
10004
------------------------------------------
10006
Vector 1 Occ=1.000000D+00 E=-4.011538D-01
10007
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.0D-01
10008
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10009
----- ------------ --------------- ----- ------------ ---------------
10010
3 0.452154 1 He s 4 0.355248 1 He s
10013
Vector 2 Occ=1.000000D+00 E= 4.858916D-01
10014
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
10015
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10016
----- ------------ --------------- ----- ------------ ---------------
10017
4 1.496497 1 He s 3 -1.179687 1 He s
10019
Vector 3 Occ=0.000000D+00 E= 3.076225D+00
10020
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01
10021
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10022
----- ------------ --------------- ----- ------------ ---------------
10023
3 2.194094 1 He s 2 -1.623439 1 He s
10026
Vector 4 Occ=0.000000D+00 E= 1.715662D+01
10027
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
10028
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10029
----- ------------ --------------- ----- ------------ ---------------
10030
2 1.940463 1 He s 1 -1.566345 1 He s
10031
3 -1.170215 1 He s 4 0.381667 1 He s
10034
DFT Final Beta Molecular Orbital Analysis
10035
-----------------------------------------
10037
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
10038
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
10039
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10040
----- ------------ --------------- ----- ------------ ---------------
10041
3 0.534436 1 He s 2 0.393903 1 He s
10043
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
10044
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
10045
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10046
----- ------------ --------------- ----- ------------ ---------------
10047
4 1.425783 1 He s 3 -0.779137 1 He s
10050
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
10051
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
10052
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10053
----- ------------ --------------- ----- ------------ ---------------
10054
3 2.326776 1 He s 2 -1.542767 1 He s
10057
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
10058
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
10059
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10060
----- ------------ --------------- ----- ------------ ---------------
10061
2 1.976638 1 He s 1 -1.563709 1 He s
10062
3 -1.213669 1 He s 4 0.400374 1 He s
10065
alpha - beta orbital overlaps
10066
-----------------------------
10071
overlap 0.969 0.964 0.990 1.000
10073
--------------------------
10074
Expectation value of S2:
10075
--------------------------
10076
<S2> = 2.0000 (Exact = 2.0000)
10079
Task times cpu: 0.5s wall: 0.6s
10082
NWChem Input Module
10083
-------------------
10086
pbe96 is a nonlocal functional; adding pw91lda local functional.
10092
int_init: cando_txs set to always be F
10093
Caching 1-el integrals
10095
General Information
10096
-------------------
10097
SCF calculation type: DFT
10098
Wavefunction type: spin polarized.
10100
No. of electrons : 2
10101
Alpha electrons : 2
10104
Spin multiplicity: 3
10105
Use of symmetry is: off; symmetry adaption is: off
10106
Maximum number of iterations: 30
10107
AO basis - number of functions: 4
10108
number of shells: 4
10109
Convergence on energy requested: 1.00D-06
10110
Convergence on density requested: 1.00D-05
10111
Convergence on gradient requested: 5.00D-04
10115
RevPBE Exchange Functional 1.000
10116
Perdew 1991 LDA Correlation Functional 1.000 local
10117
PerdewBurkeErnz. Correlation Functional 1.000 non-local
10121
Grid used for XC integration: medium
10122
Radial quadrature: Mura-Knowles
10123
Angular quadrature: Lebedev.
10124
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
10125
--- ---------- --------- --------- ---------
10127
Grid pruning is: on
10128
Number of quadrature shells: 49
10129
Spatial weights used: Erf1
10131
Convergence Information
10132
-----------------------
10133
Convergence aids based upon iterative change in
10134
total energy or number of iterations.
10135
Levelshifting, if invoked, occurs when the
10136
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
10137
DIIS, if invoked, will attempt to extrapolate
10138
using up to (NFOCK): 10 stored Fock matrices.
10140
Damping( 0%) Levelshifting(0.5) DIIS
10141
--------------- ------------------- ---------------
10142
dE on: start ASAP start
10143
dE off: 2 iters 30 iters 30 iters
10146
Screening Tolerance Information
10147
-------------------------------
10148
Density screening/tol_rho: 1.00D-10
10149
AO Gaussian exp screening on grid/accAOfunc: 14
10150
CD Gaussian exp screening on grid/accCDfunc: 20
10151
XC Gaussian exp screening on grid/accXCfunc: 20
10152
Schwarz screening/accCoul: 1.00D-08
10155
Superposition of Atomic Density Guess
10156
-------------------------------------
10158
Sum of atomic energies: -2.86104912
10160
Non-variational initial energy
10161
------------------------------
10163
Total energy = -2.861049
10164
1-e energy = -3.886256
10165
2-e energy = 1.025207
10169
Time after variat. SCF: 17.4
10170
Time prior to 1st pass: 17.4
10172
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
10173
Record size in doubles = 12289 No. of grid_pts per rec = 3070
10174
Max. records in memory = 9 Max. recs in file = 56063
10177
Memory utilization after 1st SCF pass:
10178
Heap Space remaining (MW): 13.00 12996173
10179
Stack Space remaining (MW): 13.11 13107061
10181
convergence iter energy DeltaE RMS-Dens Diis-err time
10182
---------------- ----- ----------------- --------- --------- --------- ------
10183
d= 0,ls=0.0,diis 1 -1.9640452358 -1.96D+00 1.98D-01 2.25D-01 17.5
10186
d= 0,ls=0.0,diis 2 -1.9966067343 -3.26D-02 8.13D-03 3.74D-04 17.6
10188
d= 0,ls=0.0,diis 3 -1.9966620895 -5.54D-05 2.59D-05 4.15D-08 17.7
10190
d= 0,ls=0.0,diis 4 -1.9966620949 -5.40D-09 3.53D-06 5.77D-11 17.8
10194
Total DFT energy = -1.996662094875
10195
One electron energy = -2.421258481375
10196
Coulomb energy = 1.325732204727
10197
Exchange-Corr. energy = -0.901135818228
10198
Nuclear repulsion energy = 0.000000000000
10200
Numeric. integr. density = 1.999999208127
10202
Total iterative time = 0.4s
10206
DFT Final Alpha Molecular Orbital Analysis
10207
------------------------------------------
10209
Vector 1 Occ=1.000000D+00 E=-1.062722D+00
10210
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01
10211
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10212
----- ------------ --------------- ----- ------------ ---------------
10213
3 0.487622 1 He s 2 0.384519 1 He s
10215
Vector 2 Occ=1.000000D+00 E= 1.464989D-01
10216
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
10217
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10218
----- ------------ --------------- ----- ------------ ---------------
10219
4 1.482482 1 He s 3 -0.948948 1 He s
10221
Vector 3 Occ=0.000000D+00 E= 2.503702D+00
10222
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
10223
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10224
----- ------------ --------------- ----- ------------ ---------------
10225
3 2.276250 1 He s 2 -1.551484 1 He s
10228
Vector 4 Occ=0.000000D+00 E= 1.602065D+01
10229
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
10230
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10231
----- ------------ --------------- ----- ------------ ---------------
10232
2 1.977280 1 He s 1 -1.563146 1 He s
10233
3 -1.208290 1 He s 4 0.395470 1 He s
10236
DFT Final Beta Molecular Orbital Analysis
10237
-----------------------------------------
10239
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
10240
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
10241
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10242
----- ------------ --------------- ----- ------------ ---------------
10243
3 0.534436 1 He s 2 0.393903 1 He s
10245
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
10246
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
10247
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10248
----- ------------ --------------- ----- ------------ ---------------
10249
4 1.425783 1 He s 3 -0.779137 1 He s
10252
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
10253
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
10254
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10255
----- ------------ --------------- ----- ------------ ---------------
10256
3 2.326776 1 He s 2 -1.542767 1 He s
10259
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
10260
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
10261
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10262
----- ------------ --------------- ----- ------------ ---------------
10263
2 1.976638 1 He s 1 -1.563709 1 He s
10264
3 -1.213669 1 He s 4 0.400374 1 He s
10267
alpha - beta orbital overlaps
10268
-----------------------------
10273
overlap 0.999 0.997 0.998 1.000
10275
--------------------------
10276
Expectation value of S2:
10277
--------------------------
10278
<S2> = 2.0000 (Exact = 2.0000)
10281
Task times cpu: 0.4s wall: 0.5s
10284
NWChem Input Module
10285
-------------------
10288
pbe96 is a nonlocal functional; adding pw91lda local functional.
10294
int_init: cando_txs set to always be F
10295
Caching 1-el integrals
10297
General Information
10298
-------------------
10299
SCF calculation type: DFT
10300
Wavefunction type: spin polarized.
10302
No. of electrons : 2
10303
Alpha electrons : 2
10306
Spin multiplicity: 3
10307
Use of symmetry is: off; symmetry adaption is: off
10308
Maximum number of iterations: 30
10309
AO basis - number of functions: 4
10310
number of shells: 4
10311
Convergence on energy requested: 1.00D-06
10312
Convergence on density requested: 1.00D-05
10313
Convergence on gradient requested: 5.00D-04
10317
RPBE Exchange Functional 1.000
10318
Perdew 1991 LDA Correlation Functional 1.000 local
10319
PerdewBurkeErnz. Correlation Functional 1.000 non-local
10323
Grid used for XC integration: medium
10324
Radial quadrature: Mura-Knowles
10325
Angular quadrature: Lebedev.
10326
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
10327
--- ---------- --------- --------- ---------
10329
Grid pruning is: on
10330
Number of quadrature shells: 49
10331
Spatial weights used: Erf1
10333
Convergence Information
10334
-----------------------
10335
Convergence aids based upon iterative change in
10336
total energy or number of iterations.
10337
Levelshifting, if invoked, occurs when the
10338
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
10339
DIIS, if invoked, will attempt to extrapolate
10340
using up to (NFOCK): 10 stored Fock matrices.
10342
Damping( 0%) Levelshifting(0.5) DIIS
10343
--------------- ------------------- ---------------
10344
dE on: start ASAP start
10345
dE off: 2 iters 30 iters 30 iters
10348
Screening Tolerance Information
10349
-------------------------------
10350
Density screening/tol_rho: 1.00D-10
10351
AO Gaussian exp screening on grid/accAOfunc: 14
10352
CD Gaussian exp screening on grid/accCDfunc: 20
10353
XC Gaussian exp screening on grid/accXCfunc: 20
10354
Schwarz screening/accCoul: 1.00D-08
10357
Superposition of Atomic Density Guess
10358
-------------------------------------
10360
Sum of atomic energies: -2.86104912
10362
Non-variational initial energy
10363
------------------------------
10365
Total energy = -2.861049
10366
1-e energy = -3.886256
10367
2-e energy = 1.025207
10371
Time after variat. SCF: 17.8
10372
Time prior to 1st pass: 17.8
10374
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
10375
Record size in doubles = 12289 No. of grid_pts per rec = 3070
10376
Max. records in memory = 9 Max. recs in file = 56063
10379
Memory utilization after 1st SCF pass:
10380
Heap Space remaining (MW): 13.00 12996173
10381
Stack Space remaining (MW): 13.11 13107061
10383
convergence iter energy DeltaE RMS-Dens Diis-err time
10384
---------------- ----- ----------------- --------- --------- --------- ------
10385
d= 0,ls=0.0,diis 1 -1.9656903266 -1.97D+00 1.98D-01 2.27D-01 18.0
10388
d= 0,ls=0.0,diis 2 -1.9986579890 -3.30D-02 7.87D-03 3.55D-04 18.1
10390
d= 0,ls=0.0,diis 3 -1.9987101052 -5.21D-05 2.69D-05 4.34D-08 18.2
10392
d= 0,ls=0.0,diis 4 -1.9987101109 -5.70D-09 3.50D-06 5.99D-11 18.3
10396
Total DFT energy = -1.998710110876
10397
One electron energy = -2.421249866660
10398
Coulomb energy = 1.326233351084
10399
Exchange-Corr. energy = -0.903693595300
10400
Nuclear repulsion energy = 0.000000000000
10402
Numeric. integr. density = 1.999999208074
10404
Total iterative time = 0.4s
10408
DFT Final Alpha Molecular Orbital Analysis
10409
------------------------------------------
10411
Vector 1 Occ=1.000000D+00 E=-1.063323D+00
10412
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01
10413
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10414
----- ------------ --------------- ----- ------------ ---------------
10415
3 0.486550 1 He s 2 0.385779 1 He s
10417
Vector 2 Occ=1.000000D+00 E= 1.462007D-01
10418
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
10419
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10420
----- ------------ --------------- ----- ------------ ---------------
10421
4 1.482563 1 He s 3 -0.948552 1 He s
10423
Vector 3 Occ=0.000000D+00 E= 2.504975D+00
10424
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
10425
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10426
----- ------------ --------------- ----- ------------ ---------------
10427
3 2.276522 1 He s 2 -1.550963 1 He s
10430
Vector 4 Occ=0.000000D+00 E= 1.601814D+01
10431
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
10432
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10433
----- ------------ --------------- ----- ------------ ---------------
10434
2 1.977457 1 He s 1 -1.563133 1 He s
10435
3 -1.208519 1 He s 4 0.395538 1 He s
10438
DFT Final Beta Molecular Orbital Analysis
10439
-----------------------------------------
10441
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
10442
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
10443
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10444
----- ------------ --------------- ----- ------------ ---------------
10445
3 0.534436 1 He s 2 0.393903 1 He s
10447
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
10448
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
10449
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10450
----- ------------ --------------- ----- ------------ ---------------
10451
4 1.425783 1 He s 3 -0.779137 1 He s
10454
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
10455
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
10456
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10457
----- ------------ --------------- ----- ------------ ---------------
10458
3 2.326776 1 He s 2 -1.542767 1 He s
10461
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
10462
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
10463
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10464
----- ------------ --------------- ----- ------------ ---------------
10465
2 1.976638 1 He s 1 -1.563709 1 He s
10466
3 -1.213669 1 He s 4 0.400374 1 He s
10469
alpha - beta orbital overlaps
10470
-----------------------------
10475
overlap 0.999 0.997 0.998 1.000
10477
--------------------------
10478
Expectation value of S2:
10479
--------------------------
10480
<S2> = 2.0000 (Exact = 2.0000)
10483
Task times cpu: 0.5s wall: 0.5s
10486
NWChem Input Module
10487
-------------------
10495
int_init: cando_txs set to always be F
10496
Caching 1-el integrals
10498
General Information
10499
-------------------
10500
SCF calculation type: DFT
10501
Wavefunction type: spin polarized.
10503
No. of electrons : 2
10504
Alpha electrons : 2
10507
Spin multiplicity: 3
10508
Use of symmetry is: off; symmetry adaption is: off
10509
Maximum number of iterations: 30
10510
AO basis - number of functions: 4
10511
number of shells: 4
10512
Convergence on energy requested: 1.00D-06
10513
Convergence on density requested: 1.00D-05
10514
Convergence on gradient requested: 5.00D-04
10518
dlDF Method XC Functional
10519
Hartree-Fock (Exact) Exchange 0.614
10520
dlDF Exchange Functional 0.386
10521
dlDF Correlation Potential 1.000
10525
Grid used for XC integration: medium
10526
Radial quadrature: Mura-Knowles
10527
Angular quadrature: Lebedev.
10528
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
10529
--- ---------- --------- --------- ---------
10531
Grid pruning is: on
10532
Number of quadrature shells: 49
10533
Spatial weights used: Erf1
10535
Convergence Information
10536
-----------------------
10537
Convergence aids based upon iterative change in
10538
total energy or number of iterations.
10539
Levelshifting, if invoked, occurs when the
10540
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
10541
DIIS, if invoked, will attempt to extrapolate
10542
using up to (NFOCK): 10 stored Fock matrices.
10544
Damping( 0%) Levelshifting(0.5) DIIS
10545
--------------- ------------------- ---------------
10546
dE on: start ASAP start
10547
dE off: 2 iters 30 iters 30 iters
10550
Screening Tolerance Information
10551
-------------------------------
10552
Density screening/tol_rho: 1.00D-10
10553
AO Gaussian exp screening on grid/accAOfunc: 14
10554
CD Gaussian exp screening on grid/accCDfunc: 20
10555
XC Gaussian exp screening on grid/accXCfunc: 20
10556
Schwarz screening/accCoul: 1.00D-08
10559
Superposition of Atomic Density Guess
10560
-------------------------------------
10562
Sum of atomic energies: -2.86104912
10564
Non-variational initial energy
10565
------------------------------
10567
Total energy = -2.861049
10568
1-e energy = -3.886256
10569
2-e energy = 1.025207
10573
Time after variat. SCF: 18.3
10574
Time prior to 1st pass: 18.3
10576
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
10577
Record size in doubles = 12289 No. of grid_pts per rec = 3070
10578
Max. records in memory = 9 Max. recs in file = 56063
10581
Memory utilization after 1st SCF pass:
10582
Heap Space remaining (MW): 13.00 12996173
10583
Stack Space remaining (MW): 13.11 13107061
10585
convergence iter energy DeltaE RMS-Dens Diis-err time
10586
---------------- ----- ----------------- --------- --------- --------- ------
10587
d= 0,ls=0.0,diis 1 -1.9912602804 -1.99D+00 1.69D-01 2.63D-01 18.4
10590
d= 0,ls=0.0,diis 2 -2.0262820913 -3.50D-02 1.40D-02 1.94D-03 18.5
10592
d= 0,ls=0.0,diis 3 -2.0265459348 -2.64D-04 4.02D-04 4.39D-06 18.6
10594
d= 0,ls=0.0,diis 4 -2.0265462303 -2.95D-07 4.03D-05 1.37D-08 18.7
10596
d= 0,ls=0.0,diis 5 -2.0265462320 -1.78D-09 3.25D-06 8.09D-11 18.8
10600
Total DFT energy = -2.026546232041
10601
One electron energy = -2.419856464170
10602
Coulomb energy = 1.328262228895
10603
Exchange-Corr. energy = -0.934951996766
10604
Nuclear repulsion energy = 0.000000000000
10606
Numeric. integr. density = 1.999999203903
10608
Total iterative time = 0.5s
10612
DFT Final Alpha Molecular Orbital Analysis
10613
------------------------------------------
10615
Vector 1 Occ=1.000000D+00 E=-1.348094D+00
10616
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.2D-01
10617
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10618
----- ------------ --------------- ----- ------------ ---------------
10619
3 0.513353 1 He s 2 0.393530 1 He s
10621
Vector 2 Occ=1.000000D+00 E= 5.828306D-02
10622
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
10623
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10624
----- ------------ --------------- ----- ------------ ---------------
10625
4 1.490812 1 He s 3 -0.937970 1 He s
10627
Vector 3 Occ=0.000000D+00 E= 2.685367D+00
10628
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
10629
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10630
----- ------------ --------------- ----- ------------ ---------------
10631
3 2.278842 1 He s 2 -1.553883 1 He s
10634
Vector 4 Occ=0.000000D+00 E= 1.580050D+01
10635
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
10636
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10637
----- ------------ --------------- ----- ------------ ---------------
10638
2 1.974625 1 He s 1 -1.563004 1 He s
10639
3 -1.201297 1 He s 4 0.392075 1 He s
10642
DFT Final Beta Molecular Orbital Analysis
10643
-----------------------------------------
10645
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
10646
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
10647
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10648
----- ------------ --------------- ----- ------------ ---------------
10649
3 0.534436 1 He s 2 0.393903 1 He s
10651
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
10652
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
10653
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10654
----- ------------ --------------- ----- ------------ ---------------
10655
4 1.425783 1 He s 3 -0.779137 1 He s
10658
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
10659
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
10660
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10661
----- ------------ --------------- ----- ------------ ---------------
10662
3 2.326776 1 He s 2 -1.542767 1 He s
10665
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
10666
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
10667
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10668
----- ------------ --------------- ----- ------------ ---------------
10669
2 1.976638 1 He s 1 -1.563709 1 He s
10670
3 -1.213669 1 He s 4 0.400374 1 He s
10673
alpha - beta orbital overlaps
10674
-----------------------------
10679
overlap 1.000 0.998 0.998 1.000
10681
--------------------------
10682
Expectation value of S2:
10683
--------------------------
10684
<S2> = 2.0000 (Exact = 2.0000)
10687
Task times cpu: 0.5s wall: 0.5s
10690
NWChem Input Module
10691
-------------------
10699
int_init: cando_txs set to always be F
10700
Caching 1-el integrals
10702
General Information
10703
-------------------
10704
SCF calculation type: DFT
10705
Wavefunction type: spin polarized.
10707
No. of electrons : 2
10708
Alpha electrons : 2
10711
Spin multiplicity: 3
10712
Use of symmetry is: off; symmetry adaption is: off
10713
Maximum number of iterations: 30
10714
AO basis - number of functions: 4
10715
number of shells: 4
10716
Convergence on energy requested: 1.00D-06
10717
Convergence on density requested: 1.00D-05
10718
Convergence on gradient requested: 5.00D-04
10722
TPSS metaGGA Exchange Functional 1.000
10723
TPSS03 metaGGA Correlation Functional 1.000
10727
Grid used for XC integration: medium
10728
Radial quadrature: Mura-Knowles
10729
Angular quadrature: Lebedev.
10730
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
10731
--- ---------- --------- --------- ---------
10733
Grid pruning is: on
10734
Number of quadrature shells: 49
10735
Spatial weights used: Erf1
10737
Convergence Information
10738
-----------------------
10739
Convergence aids based upon iterative change in
10740
total energy or number of iterations.
10741
Levelshifting, if invoked, occurs when the
10742
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
10743
DIIS, if invoked, will attempt to extrapolate
10744
using up to (NFOCK): 10 stored Fock matrices.
10746
Damping( 0%) Levelshifting(0.5) DIIS
10747
--------------- ------------------- ---------------
10748
dE on: start ASAP start
10749
dE off: 2 iters 30 iters 30 iters
10752
Screening Tolerance Information
10753
-------------------------------
10754
Density screening/tol_rho: 1.00D-10
10755
AO Gaussian exp screening on grid/accAOfunc: 14
10756
CD Gaussian exp screening on grid/accCDfunc: 20
10757
XC Gaussian exp screening on grid/accXCfunc: 20
10758
Schwarz screening/accCoul: 1.00D-08
10761
Superposition of Atomic Density Guess
10762
-------------------------------------
10764
Sum of atomic energies: -2.86104912
10766
Non-variational initial energy
10767
------------------------------
10769
Total energy = -2.861049
10770
1-e energy = -3.886256
10771
2-e energy = 1.025207
10775
Time after variat. SCF: 18.8
10776
Time prior to 1st pass: 18.8
10778
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
10779
Record size in doubles = 12289 No. of grid_pts per rec = 3070
10780
Max. records in memory = 9 Max. recs in file = 56063
10783
Memory utilization after 1st SCF pass:
10784
Heap Space remaining (MW): 13.00 12996173
10785
Stack Space remaining (MW): 13.11 13107061
10787
convergence iter energy DeltaE RMS-Dens Diis-err time
10788
---------------- ----- ----------------- --------- --------- --------- ------
10789
d= 0,ls=0.0,diis 1 -1.9505937183 -1.95D+00 1.97D-01 2.15D-01 18.9
10792
d= 0,ls=0.0,diis 2 -1.9838278661 -3.32D-02 2.96D-03 8.03D-05 19.0
10794
d= 0,ls=0.0,diis 3 -1.9838377418 -9.88D-06 6.31D-05 7.02D-08 19.1
10796
d= 0,ls=0.0,diis 4 -1.9838377507 -8.90D-09 3.24D-06 9.71D-11 19.2
10800
Total DFT energy = -1.983837750725
10801
One electron energy = -2.421541500715
10802
Coulomb energy = 1.327113017431
10803
Exchange-Corr. energy = -0.889409267441
10804
Nuclear repulsion energy = 0.000000000000
10806
Numeric. integr. density = 1.999999208915
10808
Total iterative time = 0.5s
10812
DFT Final Alpha Molecular Orbital Analysis
10813
------------------------------------------
10815
Vector 1 Occ=1.000000D+00 E=-1.087031D+00
10816
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01
10817
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10818
----- ------------ --------------- ----- ------------ ---------------
10819
3 0.487982 1 He s 2 0.393158 1 He s
10821
Vector 2 Occ=1.000000D+00 E= 1.549875D-01
10822
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
10823
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10824
----- ------------ --------------- ----- ------------ ---------------
10825
4 1.482724 1 He s 3 -0.941624 1 He s
10827
Vector 3 Occ=0.000000D+00 E= 2.538807D+00
10828
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
10829
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10830
----- ------------ --------------- ----- ------------ ---------------
10831
3 2.281809 1 He s 2 -1.556555 1 He s
10834
Vector 4 Occ=0.000000D+00 E= 1.669117D+01
10835
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
10836
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10837
----- ------------ --------------- ----- ------------ ---------------
10838
2 1.971588 1 He s 1 -1.563785 1 He s
10839
3 -1.203378 1 He s 4 0.394238 1 He s
10842
DFT Final Beta Molecular Orbital Analysis
10843
-----------------------------------------
10845
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
10846
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
10847
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10848
----- ------------ --------------- ----- ------------ ---------------
10849
3 0.534436 1 He s 2 0.393903 1 He s
10851
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
10852
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
10853
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10854
----- ------------ --------------- ----- ------------ ---------------
10855
4 1.425783 1 He s 3 -0.779137 1 He s
10858
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
10859
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
10860
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10861
----- ------------ --------------- ----- ------------ ---------------
10862
3 2.326776 1 He s 2 -1.542767 1 He s
10865
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
10866
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
10867
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10868
----- ------------ --------------- ----- ------------ ---------------
10869
2 1.976638 1 He s 1 -1.563709 1 He s
10870
3 -1.213669 1 He s 4 0.400374 1 He s
10873
alpha - beta orbital overlaps
10874
-----------------------------
10879
overlap 0.999 0.997 0.998 1.000
10881
--------------------------
10882
Expectation value of S2:
10883
--------------------------
10884
<S2> = 2.0000 (Exact = 2.0000)
10887
Task times cpu: 0.5s wall: 0.5s
10890
NWChem Input Module
10891
-------------------
10899
int_init: cando_txs set to always be F
10900
Caching 1-el integrals
10902
General Information
10903
-------------------
10904
SCF calculation type: DFT
10905
Wavefunction type: spin polarized.
10907
No. of electrons : 2
10908
Alpha electrons : 2
10911
Spin multiplicity: 3
10912
Use of symmetry is: off; symmetry adaption is: off
10913
Maximum number of iterations: 30
10914
AO basis - number of functions: 4
10915
number of shells: 4
10916
Convergence on energy requested: 1.00D-06
10917
Convergence on density requested: 1.00D-05
10918
Convergence on gradient requested: 5.00D-04
10922
M05 Method XC Functional
10923
Hartree-Fock (Exact) Exchange 0.280
10924
M05 metaGGA Exchange Functional 0.720
10925
M05 Correlation Potential 1.000
10929
Grid used for XC integration: medium
10930
Radial quadrature: Mura-Knowles
10931
Angular quadrature: Lebedev.
10932
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
10933
--- ---------- --------- --------- ---------
10935
Grid pruning is: on
10936
Number of quadrature shells: 49
10937
Spatial weights used: Erf1
10939
Convergence Information
10940
-----------------------
10941
Convergence aids based upon iterative change in
10942
total energy or number of iterations.
10943
Levelshifting, if invoked, occurs when the
10944
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
10945
DIIS, if invoked, will attempt to extrapolate
10946
using up to (NFOCK): 10 stored Fock matrices.
10948
Damping( 0%) Levelshifting(0.5) DIIS
10949
--------------- ------------------- ---------------
10950
dE on: start ASAP start
10951
dE off: 2 iters 30 iters 30 iters
10954
Screening Tolerance Information
10955
-------------------------------
10956
Density screening/tol_rho: 1.00D-10
10957
AO Gaussian exp screening on grid/accAOfunc: 14
10958
CD Gaussian exp screening on grid/accCDfunc: 20
10959
XC Gaussian exp screening on grid/accXCfunc: 20
10960
Schwarz screening/accCoul: 1.00D-08
10963
Superposition of Atomic Density Guess
10964
-------------------------------------
10966
Sum of atomic energies: -2.86104912
10968
Non-variational initial energy
10969
------------------------------
10971
Total energy = -2.861049
10972
1-e energy = -3.886256
10973
2-e energy = 1.025207
10977
Time after variat. SCF: 19.3
10978
Time prior to 1st pass: 19.3
10980
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
10981
Record size in doubles = 12289 No. of grid_pts per rec = 3070
10982
Max. records in memory = 9 Max. recs in file = 56063
10985
Memory utilization after 1st SCF pass:
10986
Heap Space remaining (MW): 13.00 12996173
10987
Stack Space remaining (MW): 13.11 13107061
10989
convergence iter energy DeltaE RMS-Dens Diis-err time
10990
---------------- ----- ----------------- --------- --------- --------- ------
10991
d= 0,ls=0.0,diis 1 -1.9536798320 -1.95D+00 1.64D-01 2.47D-01 19.4
10994
d= 0,ls=0.0,diis 2 -1.9843234856 -3.06D-02 9.91D-03 3.44D-03 19.5
10996
d= 0,ls=0.0,diis 3 -1.9844623349 -1.39D-04 1.67D-03 7.83D-05 19.5
10998
d= 0,ls=0.0,diis 4 -1.9844660448 -3.71D-06 2.74D-04 1.57D-06 19.6
11000
d= 0,ls=0.0,diis 5 -1.9844661248 -8.00D-08 1.98D-06 9.50D-11 19.7
11004
Total DFT energy = -1.984466124838
11005
One electron energy = -2.419294115985
11006
Coulomb energy = 1.322470970695
11007
Exchange-Corr. energy = -0.887642979548
11008
Nuclear repulsion energy = 0.000000000000
11010
Numeric. integr. density = 1.999999201191
11012
Total iterative time = 0.4s
11016
DFT Final Alpha Molecular Orbital Analysis
11017
------------------------------------------
11019
Vector 1 Occ=1.000000D+00 E=-1.163317D+00
11020
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01
11021
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11022
----- ------------ --------------- ----- ------------ ---------------
11023
3 0.509160 1 He s 2 0.384158 1 He s
11025
Vector 2 Occ=1.000000D+00 E= 1.172475D-01
11026
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
11027
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11028
----- ------------ --------------- ----- ------------ ---------------
11029
4 1.491867 1 He s 3 -0.953811 1 He s
11031
Vector 3 Occ=0.000000D+00 E= 2.591929D+00
11032
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.7D-01
11033
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11034
----- ------------ --------------- ----- ------------ ---------------
11035
3 2.270261 1 He s 2 -1.552394 1 He s
11038
Vector 4 Occ=0.000000D+00 E= 1.614553D+01
11039
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
11040
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11041
----- ------------ --------------- ----- ------------ ---------------
11042
2 1.977517 1 He s 1 -1.562950 1 He s
11043
3 -1.206843 1 He s 4 0.394948 1 He s
11046
DFT Final Beta Molecular Orbital Analysis
11047
-----------------------------------------
11049
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
11050
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
11051
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11052
----- ------------ --------------- ----- ------------ ---------------
11053
3 0.534436 1 He s 2 0.393903 1 He s
11055
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
11056
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
11057
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11058
----- ------------ --------------- ----- ------------ ---------------
11059
4 1.425783 1 He s 3 -0.779137 1 He s
11062
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
11063
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
11064
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11065
----- ------------ --------------- ----- ------------ ---------------
11066
3 2.326776 1 He s 2 -1.542767 1 He s
11069
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
11070
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
11071
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11072
----- ------------ --------------- ----- ------------ ---------------
11073
2 1.976638 1 He s 1 -1.563709 1 He s
11074
3 -1.213669 1 He s 4 0.400374 1 He s
11077
alpha - beta orbital overlaps
11078
-----------------------------
11083
overlap 1.000 0.997 0.998 1.000
11085
--------------------------
11086
Expectation value of S2:
11087
--------------------------
11088
<S2> = 2.0000 (Exact = 2.0000)
11091
Task times cpu: 0.5s wall: 0.5s
11094
NWChem Input Module
11095
-------------------
11103
int_init: cando_txs set to always be F
11104
Caching 1-el integrals
11106
General Information
11107
-------------------
11108
SCF calculation type: DFT
11109
Wavefunction type: spin polarized.
11111
No. of electrons : 2
11112
Alpha electrons : 2
11115
Spin multiplicity: 3
11116
Use of symmetry is: off; symmetry adaption is: off
11117
Maximum number of iterations: 30
11118
AO basis - number of functions: 4
11119
number of shells: 4
11120
Convergence on energy requested: 1.00D-06
11121
Convergence on density requested: 1.00D-05
11122
Convergence on gradient requested: 5.00D-04
11126
M05-2X Method XC Functional
11127
Hartree-Fock (Exact) Exchange 0.560
11128
M05-2X metaGGA Exchange Functional 0.440
11129
M05-2X Correlation Potential 1.000
11133
Grid used for XC integration: medium
11134
Radial quadrature: Mura-Knowles
11135
Angular quadrature: Lebedev.
11136
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
11137
--- ---------- --------- --------- ---------
11139
Grid pruning is: on
11140
Number of quadrature shells: 49
11141
Spatial weights used: Erf1
11143
Convergence Information
11144
-----------------------
11145
Convergence aids based upon iterative change in
11146
total energy or number of iterations.
11147
Levelshifting, if invoked, occurs when the
11148
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
11149
DIIS, if invoked, will attempt to extrapolate
11150
using up to (NFOCK): 10 stored Fock matrices.
11152
Damping( 0%) Levelshifting(0.5) DIIS
11153
--------------- ------------------- ---------------
11154
dE on: start ASAP start
11155
dE off: 2 iters 30 iters 30 iters
11158
Screening Tolerance Information
11159
-------------------------------
11160
Density screening/tol_rho: 1.00D-10
11161
AO Gaussian exp screening on grid/accAOfunc: 14
11162
CD Gaussian exp screening on grid/accCDfunc: 20
11163
XC Gaussian exp screening on grid/accXCfunc: 20
11164
Schwarz screening/accCoul: 1.00D-08
11167
Superposition of Atomic Density Guess
11168
-------------------------------------
11170
Sum of atomic energies: -2.86104912
11172
Non-variational initial energy
11173
------------------------------
11175
Total energy = -2.861049
11176
1-e energy = -3.886256
11177
2-e energy = 1.025207
11181
Time after variat. SCF: 19.7
11182
Time prior to 1st pass: 19.7
11184
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
11185
Record size in doubles = 12289 No. of grid_pts per rec = 3070
11186
Max. records in memory = 9 Max. recs in file = 56063
11189
Memory utilization after 1st SCF pass:
11190
Heap Space remaining (MW): 13.00 12996173
11191
Stack Space remaining (MW): 13.11 13107061
11193
convergence iter energy DeltaE RMS-Dens Diis-err time
11194
---------------- ----- ----------------- --------- --------- --------- ------
11195
d= 0,ls=0.0,diis 1 -1.9567020451 -1.96D+00 1.78D-01 2.30D-01 19.8
11198
d= 0,ls=0.0,diis 2 -1.9874319570 -3.07D-02 5.70D-03 5.29D-04 19.9
11200
d= 0,ls=0.0,diis 3 -1.9874902789 -5.83D-05 2.28D-04 3.57D-06 20.0
11202
d= 0,ls=0.0,diis 4 -1.9874906541 -3.75D-07 2.73D-05 4.51D-08 20.1
11204
d= 0,ls=0.0,diis 5 -1.9874906594 -5.29D-09 2.13D-06 1.62D-11 20.2
11208
Total DFT energy = -1.987490659394
11209
One electron energy = -2.420535446868
11210
Coulomb energy = 1.323017416653
11211
Exchange-Corr. energy = -0.889972629179
11212
Nuclear repulsion energy = 0.000000000000
11214
Numeric. integr. density = 1.999999206129
11216
Total iterative time = 0.4s
11220
DFT Final Alpha Molecular Orbital Analysis
11221
------------------------------------------
11223
Vector 1 Occ=1.000000D+00 E=-1.298383D+00
11224
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.2D-01
11225
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11226
----- ------------ --------------- ----- ------------ ---------------
11227
3 0.522162 1 He s 2 0.379839 1 He s
11229
Vector 2 Occ=1.000000D+00 E= 7.775209D-02
11230
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
11231
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11232
----- ------------ --------------- ----- ------------ ---------------
11233
4 1.488135 1 He s 3 -0.940108 1 He s
11235
Vector 3 Occ=0.000000D+00 E= 2.644740D+00
11236
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
11237
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11238
----- ------------ --------------- ----- ------------ ---------------
11239
3 2.275941 1 He s 2 -1.558066 1 He s
11242
Vector 4 Occ=0.000000D+00 E= 1.596365D+01
11243
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
11244
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11245
----- ------------ --------------- ----- ------------ ---------------
11246
2 1.973682 1 He s 1 -1.563181 1 He s
11247
3 -1.201330 1 He s 4 0.392720 1 He s
11250
DFT Final Beta Molecular Orbital Analysis
11251
-----------------------------------------
11253
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
11254
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
11255
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11256
----- ------------ --------------- ----- ------------ ---------------
11257
3 0.534436 1 He s 2 0.393903 1 He s
11259
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
11260
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
11261
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11262
----- ------------ --------------- ----- ------------ ---------------
11263
4 1.425783 1 He s 3 -0.779137 1 He s
11266
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
11267
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
11268
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11269
----- ------------ --------------- ----- ------------ ---------------
11270
3 2.326776 1 He s 2 -1.542767 1 He s
11273
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
11274
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
11275
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11276
----- ------------ --------------- ----- ------------ ---------------
11277
2 1.976638 1 He s 1 -1.563709 1 He s
11278
3 -1.213669 1 He s 4 0.400374 1 He s
11281
alpha - beta orbital overlaps
11282
-----------------------------
11287
overlap 1.000 0.998 0.998 1.000
11289
--------------------------
11290
Expectation value of S2:
11291
--------------------------
11292
<S2> = 2.0000 (Exact = 2.0000)
11295
Task times cpu: 0.5s wall: 0.5s
11298
NWChem Input Module
11299
-------------------
11307
int_init: cando_txs set to always be F
11308
Caching 1-el integrals
11310
General Information
11311
-------------------
11312
SCF calculation type: DFT
11313
Wavefunction type: spin polarized.
11315
No. of electrons : 2
11316
Alpha electrons : 2
11319
Spin multiplicity: 3
11320
Use of symmetry is: off; symmetry adaption is: off
11321
Maximum number of iterations: 30
11322
AO basis - number of functions: 4
11323
number of shells: 4
11324
Convergence on energy requested: 1.00D-06
11325
Convergence on density requested: 1.00D-05
11326
Convergence on gradient requested: 5.00D-04
11330
M06 Method XC Functional
11331
Hartree-Fock (Exact) Exchange 0.270
11332
M06 Exchange Functional 1.000
11333
M06 Correlation Potential 1.000
11337
Grid used for XC integration: medium
11338
Radial quadrature: Mura-Knowles
11339
Angular quadrature: Lebedev.
11340
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
11341
--- ---------- --------- --------- ---------
11343
Grid pruning is: on
11344
Number of quadrature shells: 49
11345
Spatial weights used: Erf1
11347
Convergence Information
11348
-----------------------
11349
Convergence aids based upon iterative change in
11350
total energy or number of iterations.
11351
Levelshifting, if invoked, occurs when the
11352
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
11353
DIIS, if invoked, will attempt to extrapolate
11354
using up to (NFOCK): 10 stored Fock matrices.
11356
Damping( 0%) Levelshifting(0.5) DIIS
11357
--------------- ------------------- ---------------
11358
dE on: start ASAP start
11359
dE off: 2 iters 30 iters 30 iters
11362
Screening Tolerance Information
11363
-------------------------------
11364
Density screening/tol_rho: 1.00D-10
11365
AO Gaussian exp screening on grid/accAOfunc: 14
11366
CD Gaussian exp screening on grid/accCDfunc: 20
11367
XC Gaussian exp screening on grid/accXCfunc: 20
11368
Schwarz screening/accCoul: 1.00D-08
11371
Superposition of Atomic Density Guess
11372
-------------------------------------
11374
Sum of atomic energies: -2.86104912
11376
Non-variational initial energy
11377
------------------------------
11379
Total energy = -2.861049
11380
1-e energy = -3.886256
11381
2-e energy = 1.025207
11385
Time after variat. SCF: 20.2
11386
Time prior to 1st pass: 20.2
11388
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
11389
Record size in doubles = 12289 No. of grid_pts per rec = 3070
11390
Max. records in memory = 9 Max. recs in file = 56063
11393
Memory utilization after 1st SCF pass:
11394
Heap Space remaining (MW): 13.00 12996173
11395
Stack Space remaining (MW): 13.11 13107061
11397
convergence iter energy DeltaE RMS-Dens Diis-err time
11398
---------------- ----- ----------------- --------- --------- --------- ------
11399
d= 0,ls=0.0,diis 1 -1.9611785509 -1.96D+00 1.74D-01 2.32D-01 20.3
11402
d= 0,ls=0.0,diis 2 -1.9910366900 -2.99D-02 3.54D-03 1.34D-03 20.4
11404
d= 0,ls=0.0,diis 3 -1.9910882048 -5.15D-05 3.08D-04 1.07D-05 20.5
11406
d= 0,ls=0.0,diis 4 -1.9910886063 -4.01D-07 2.31D-05 5.60D-08 20.7
11408
d= 0,ls=0.0,diis 5 -1.9910886083 -2.05D-09 1.35D-08 4.31D-14 20.8
11412
Total DFT energy = -1.991088608325
11413
One electron energy = -2.419707108554
11414
Coulomb energy = 1.321571887951
11415
Exchange-Corr. energy = -0.892953387722
11416
Nuclear repulsion energy = 0.000000000000
11418
Numeric. integr. density = 1.999999203321
11420
Total iterative time = 0.6s
11424
DFT Final Alpha Molecular Orbital Analysis
11425
------------------------------------------
11427
Vector 1 Occ=1.000000D+00 E=-1.172043D+00
11428
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01
11429
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11430
----- ------------ --------------- ----- ------------ ---------------
11431
3 0.512147 1 He s 2 0.377327 1 He s
11433
Vector 2 Occ=1.000000D+00 E= 1.153935D-01
11434
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
11435
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11436
----- ------------ --------------- ----- ------------ ---------------
11437
4 1.489476 1 He s 3 -0.952680 1 He s
11439
Vector 3 Occ=0.000000D+00 E= 2.555177D+00
11440
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
11441
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11442
----- ------------ --------------- ----- ------------ ---------------
11443
3 2.272649 1 He s 2 -1.557247 1 He s
11446
Vector 4 Occ=0.000000D+00 E= 1.616098D+01
11447
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
11448
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11449
----- ------------ --------------- ----- ------------ ---------------
11450
2 1.974826 1 He s 1 -1.563018 1 He s
11451
3 -1.201968 1 He s 4 0.392737 1 He s
11454
DFT Final Beta Molecular Orbital Analysis
11455
-----------------------------------------
11457
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
11458
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
11459
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11460
----- ------------ --------------- ----- ------------ ---------------
11461
3 0.534436 1 He s 2 0.393903 1 He s
11463
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
11464
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
11465
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11466
----- ------------ --------------- ----- ------------ ---------------
11467
4 1.425783 1 He s 3 -0.779137 1 He s
11470
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
11471
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
11472
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11473
----- ------------ --------------- ----- ------------ ---------------
11474
3 2.326776 1 He s 2 -1.542767 1 He s
11477
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
11478
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
11479
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11480
----- ------------ --------------- ----- ------------ ---------------
11481
2 1.976638 1 He s 1 -1.563709 1 He s
11482
3 -1.213669 1 He s 4 0.400374 1 He s
11485
alpha - beta orbital overlaps
11486
-----------------------------
11491
overlap 0.999 0.997 0.998 1.000
11493
--------------------------
11494
Expectation value of S2:
11495
--------------------------
11496
<S2> = 2.0000 (Exact = 2.0000)
11499
Task times cpu: 0.6s wall: 0.6s
11502
NWChem Input Module
11503
-------------------
11511
int_init: cando_txs set to always be F
11512
Caching 1-el integrals
11514
General Information
11515
-------------------
11516
SCF calculation type: DFT
11517
Wavefunction type: spin polarized.
11519
No. of electrons : 2
11520
Alpha electrons : 2
11523
Spin multiplicity: 3
11524
Use of symmetry is: off; symmetry adaption is: off
11525
Maximum number of iterations: 30
11526
AO basis - number of functions: 4
11527
number of shells: 4
11528
Convergence on energy requested: 1.00D-06
11529
Convergence on density requested: 1.00D-05
11530
Convergence on gradient requested: 5.00D-04
11534
M06-L Method XC Functional
11535
M06-L Exchange Functional 1.000
11536
M06-L Correlation Potential 1.000
11540
Grid used for XC integration: medium
11541
Radial quadrature: Mura-Knowles
11542
Angular quadrature: Lebedev.
11543
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
11544
--- ---------- --------- --------- ---------
11546
Grid pruning is: on
11547
Number of quadrature shells: 49
11548
Spatial weights used: Erf1
11550
Convergence Information
11551
-----------------------
11552
Convergence aids based upon iterative change in
11553
total energy or number of iterations.
11554
Levelshifting, if invoked, occurs when the
11555
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
11556
DIIS, if invoked, will attempt to extrapolate
11557
using up to (NFOCK): 10 stored Fock matrices.
11559
Damping( 0%) Levelshifting(0.5) DIIS
11560
--------------- ------------------- ---------------
11561
dE on: start ASAP start
11562
dE off: 2 iters 30 iters 30 iters
11565
Screening Tolerance Information
11566
-------------------------------
11567
Density screening/tol_rho: 1.00D-10
11568
AO Gaussian exp screening on grid/accAOfunc: 14
11569
CD Gaussian exp screening on grid/accCDfunc: 20
11570
XC Gaussian exp screening on grid/accXCfunc: 20
11571
Schwarz screening/accCoul: 1.00D-08
11574
Superposition of Atomic Density Guess
11575
-------------------------------------
11577
Sum of atomic energies: -2.86104912
11579
Non-variational initial energy
11580
------------------------------
11582
Total energy = -2.861049
11583
1-e energy = -3.886256
11584
2-e energy = 1.025207
11588
Time after variat. SCF: 20.8
11589
Time prior to 1st pass: 20.8
11591
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
11592
Record size in doubles = 12289 No. of grid_pts per rec = 3070
11593
Max. records in memory = 9 Max. recs in file = 56063
11596
Memory utilization after 1st SCF pass:
11597
Heap Space remaining (MW): 13.00 12996173
11598
Stack Space remaining (MW): 13.11 13107061
11600
convergence iter energy DeltaE RMS-Dens Diis-err time
11601
---------------- ----- ----------------- --------- --------- --------- ------
11602
d= 0,ls=0.0,diis 1 -1.9575307071 -1.96D+00 1.82D-01 2.16D-01 20.9
11605
d= 0,ls=0.0,diis 2 -1.9904090657 -3.29D-02 4.25D-03 7.15D-04 21.0
11607
d= 0,ls=0.0,diis 3 -1.9904418874 -3.28D-05 1.49D-04 9.61D-06 21.1
11609
d= 0,ls=0.0,diis 4 -1.9904422016 -3.14D-07 2.52D-05 1.37D-07 21.3
11611
d= 0,ls=0.0,diis 5 -1.9904422062 -4.60D-09 1.18D-07 1.10D-12 21.4
11615
Total DFT energy = -1.990442206197
11616
One electron energy = -2.420549093562
11617
Coulomb energy = 1.325466841393
11618
Exchange-Corr. energy = -0.895359954028
11619
Nuclear repulsion energy = 0.000000000000
11621
Numeric. integr. density = 1.999999204894
11623
Total iterative time = 0.6s
11627
DFT Final Alpha Molecular Orbital Analysis
11628
------------------------------------------
11630
Vector 1 Occ=1.000000D+00 E=-1.105396D+00
11631
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01
11632
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11633
----- ------------ --------------- ----- ------------ ---------------
11634
3 0.483851 1 He s 2 0.396042 1 He s
11636
Vector 2 Occ=1.000000D+00 E= 1.428959D-01
11637
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
11638
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11639
----- ------------ --------------- ----- ------------ ---------------
11640
4 1.486251 1 He s 3 -0.950880 1 He s
11642
Vector 3 Occ=0.000000D+00 E= 2.574385D+00
11643
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01
11644
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11645
----- ------------ --------------- ----- ------------ ---------------
11646
3 2.276744 1 He s 2 -1.553165 1 He s
11649
Vector 4 Occ=0.000000D+00 E= 1.677086D+01
11650
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
11651
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11652
----- ------------ --------------- ----- ------------ ---------------
11653
2 1.973971 1 He s 1 -1.563712 1 He s
11654
3 -1.207356 1 He s 4 0.395370 1 He s
11657
DFT Final Beta Molecular Orbital Analysis
11658
-----------------------------------------
11660
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
11661
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
11662
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11663
----- ------------ --------------- ----- ------------ ---------------
11664
3 0.534436 1 He s 2 0.393903 1 He s
11666
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
11667
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
11668
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11669
----- ------------ --------------- ----- ------------ ---------------
11670
4 1.425783 1 He s 3 -0.779137 1 He s
11673
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
11674
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
11675
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11676
----- ------------ --------------- ----- ------------ ---------------
11677
3 2.326776 1 He s 2 -1.542767 1 He s
11680
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
11681
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
11682
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11683
----- ------------ --------------- ----- ------------ ---------------
11684
2 1.976638 1 He s 1 -1.563709 1 He s
11685
3 -1.213669 1 He s 4 0.400374 1 He s
11688
alpha - beta orbital overlaps
11689
-----------------------------
11694
overlap 0.999 0.997 0.998 1.000
11696
--------------------------
11697
Expectation value of S2:
11698
--------------------------
11699
<S2> = 2.0000 (Exact = 2.0000)
11702
Task times cpu: 0.6s wall: 0.6s
11705
NWChem Input Module
11706
-------------------
11714
int_init: cando_txs set to always be F
11715
Caching 1-el integrals
11717
General Information
11718
-------------------
11719
SCF calculation type: DFT
11720
Wavefunction type: spin polarized.
11722
No. of electrons : 2
11723
Alpha electrons : 2
11726
Spin multiplicity: 3
11727
Use of symmetry is: off; symmetry adaption is: off
11728
Maximum number of iterations: 30
11729
AO basis - number of functions: 4
11730
number of shells: 4
11731
Convergence on energy requested: 1.00D-06
11732
Convergence on density requested: 1.00D-05
11733
Convergence on gradient requested: 5.00D-04
11737
M06-2X Method XC Functional
11738
Hartree-Fock (Exact) Exchange 0.540
11739
M06-2X Exchange Functional 1.000
11740
M06-2X Correlation Potential 1.000
11744
Grid used for XC integration: medium
11745
Radial quadrature: Mura-Knowles
11746
Angular quadrature: Lebedev.
11747
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
11748
--- ---------- --------- --------- ---------
11750
Grid pruning is: on
11751
Number of quadrature shells: 49
11752
Spatial weights used: Erf1
11754
Convergence Information
11755
-----------------------
11756
Convergence aids based upon iterative change in
11757
total energy or number of iterations.
11758
Levelshifting, if invoked, occurs when the
11759
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
11760
DIIS, if invoked, will attempt to extrapolate
11761
using up to (NFOCK): 10 stored Fock matrices.
11763
Damping( 0%) Levelshifting(0.5) DIIS
11764
--------------- ------------------- ---------------
11765
dE on: start ASAP start
11766
dE off: 2 iters 30 iters 30 iters
11769
Screening Tolerance Information
11770
-------------------------------
11771
Density screening/tol_rho: 1.00D-10
11772
AO Gaussian exp screening on grid/accAOfunc: 14
11773
CD Gaussian exp screening on grid/accCDfunc: 20
11774
XC Gaussian exp screening on grid/accXCfunc: 20
11775
Schwarz screening/accCoul: 1.00D-08
11778
Superposition of Atomic Density Guess
11779
-------------------------------------
11781
Sum of atomic energies: -2.86104912
11783
Non-variational initial energy
11784
------------------------------
11786
Total energy = -2.861049
11787
1-e energy = -3.886256
11788
2-e energy = 1.025207
11792
Time after variat. SCF: 21.4
11793
Time prior to 1st pass: 21.4
11795
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
11796
Record size in doubles = 12289 No. of grid_pts per rec = 3070
11797
Max. records in memory = 9 Max. recs in file = 56063
11800
Memory utilization after 1st SCF pass:
11801
Heap Space remaining (MW): 13.00 12996173
11802
Stack Space remaining (MW): 13.11 13107061
11804
convergence iter energy DeltaE RMS-Dens Diis-err time
11805
---------------- ----- ----------------- --------- --------- --------- ------
11806
d= 0,ls=0.0,diis 1 -1.9659820780 -1.97D+00 1.62D-01 2.35D-01 21.5
11809
d= 0,ls=0.0,diis 2 -1.9933883789 -2.74D-02 4.89D-03 9.48D-04 21.6
11811
d= 0,ls=0.0,diis 3 -1.9934372968 -4.89D-05 4.17D-04 2.27D-06 21.7
11813
d= 0,ls=0.0,diis 4 -1.9934375818 -2.85D-07 3.03D-05 1.43D-08 21.9
11815
d= 0,ls=0.0,diis 5 -1.9934375833 -1.56D-09 8.87D-08 1.07D-12 22.0
11819
Total DFT energy = -1.993437583325
11820
One electron energy = -2.418246999093
11821
Coulomb energy = 1.317498013263
11822
Exchange-Corr. energy = -0.892688597495
11823
Nuclear repulsion energy = 0.000000000000
11825
Numeric. integr. density = 1.999999199972
11827
Total iterative time = 0.6s
11831
DFT Final Alpha Molecular Orbital Analysis
11832
------------------------------------------
11834
Vector 1 Occ=1.000000D+00 E=-1.285311D+00
11835
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.2D-01
11836
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11837
----- ------------ --------------- ----- ------------ ---------------
11838
3 0.535939 1 He s 2 0.368447 1 He s
11840
Vector 2 Occ=1.000000D+00 E= 7.535248D-02
11841
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
11842
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11843
----- ------------ --------------- ----- ------------ ---------------
11844
4 1.494348 1 He s 3 -0.954456 1 He s
11846
Vector 3 Occ=0.000000D+00 E= 2.606382D+00
11847
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.7D-01
11848
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11849
----- ------------ --------------- ----- ------------ ---------------
11850
3 2.266712 1 He s 2 -1.558182 1 He s
11853
Vector 4 Occ=0.000000D+00 E= 1.581972D+01
11854
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
11855
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11856
----- ------------ --------------- ----- ------------ ---------------
11857
2 1.976226 1 He s 1 -1.562676 1 He s
11858
3 -1.201396 1 He s 4 0.392190 1 He s
11861
DFT Final Beta Molecular Orbital Analysis
11862
-----------------------------------------
11864
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
11865
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
11866
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11867
----- ------------ --------------- ----- ------------ ---------------
11868
3 0.534436 1 He s 2 0.393903 1 He s
11870
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
11871
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
11872
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11873
----- ------------ --------------- ----- ------------ ---------------
11874
4 1.425783 1 He s 3 -0.779137 1 He s
11877
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
11878
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
11879
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11880
----- ------------ --------------- ----- ------------ ---------------
11881
3 2.326776 1 He s 2 -1.542767 1 He s
11884
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
11885
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
11886
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11887
----- ------------ --------------- ----- ------------ ---------------
11888
2 1.976638 1 He s 1 -1.563709 1 He s
11889
3 -1.213669 1 He s 4 0.400374 1 He s
11892
alpha - beta orbital overlaps
11893
-----------------------------
11898
overlap 1.000 0.997 0.998 1.000
11900
--------------------------
11901
Expectation value of S2:
11902
--------------------------
11903
<S2> = 2.0000 (Exact = 2.0000)
11906
Task times cpu: 0.6s wall: 0.6s
11909
NWChem Input Module
11910
-------------------
11918
int_init: cando_txs set to always be F
11919
Caching 1-el integrals
11921
General Information
11922
-------------------
11923
SCF calculation type: DFT
11924
Wavefunction type: spin polarized.
11926
No. of electrons : 2
11927
Alpha electrons : 2
11930
Spin multiplicity: 3
11931
Use of symmetry is: off; symmetry adaption is: off
11932
Maximum number of iterations: 30
11933
AO basis - number of functions: 4
11934
number of shells: 4
11935
Convergence on energy requested: 1.00D-06
11936
Convergence on density requested: 1.00D-05
11937
Convergence on gradient requested: 5.00D-04
11941
M06-HF Method XC Functional
11942
Hartree-Fock (Exact) Exchange 1.000
11943
M06-HF Exchange Functional 1.000
11944
M06-HF Correlation Potential 1.000
11948
Grid used for XC integration: medium
11949
Radial quadrature: Mura-Knowles
11950
Angular quadrature: Lebedev.
11951
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
11952
--- ---------- --------- --------- ---------
11954
Grid pruning is: on
11955
Number of quadrature shells: 49
11956
Spatial weights used: Erf1
11958
Convergence Information
11959
-----------------------
11960
Convergence aids based upon iterative change in
11961
total energy or number of iterations.
11962
Levelshifting, if invoked, occurs when the
11963
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
11964
DIIS, if invoked, will attempt to extrapolate
11965
using up to (NFOCK): 10 stored Fock matrices.
11967
Damping( 0%) Levelshifting(0.5) DIIS
11968
--------------- ------------------- ---------------
11969
dE on: start ASAP start
11970
dE off: 2 iters 30 iters 30 iters
11973
Screening Tolerance Information
11974
-------------------------------
11975
Density screening/tol_rho: 1.00D-10
11976
AO Gaussian exp screening on grid/accAOfunc: 14
11977
CD Gaussian exp screening on grid/accCDfunc: 20
11978
XC Gaussian exp screening on grid/accXCfunc: 20
11979
Schwarz screening/accCoul: 1.00D-08
11982
Superposition of Atomic Density Guess
11983
-------------------------------------
11985
Sum of atomic energies: -2.86104912
11987
Non-variational initial energy
11988
------------------------------
11990
Total energy = -2.861049
11991
1-e energy = -3.886256
11992
2-e energy = 1.025207
11996
Time after variat. SCF: 22.0
11997
Time prior to 1st pass: 22.0
11999
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
12000
Record size in doubles = 12289 No. of grid_pts per rec = 3070
12001
Max. records in memory = 9 Max. recs in file = 56063
12004
Memory utilization after 1st SCF pass:
12005
Heap Space remaining (MW): 13.00 12996173
12006
Stack Space remaining (MW): 13.11 13107061
12008
convergence iter energy DeltaE RMS-Dens Diis-err time
12009
---------------- ----- ----------------- --------- --------- --------- ------
12010
d= 0,ls=0.0,diis 1 -1.9630006813 -1.96D+00 1.65D-01 2.44D-01 22.1
12013
d= 0,ls=0.0,diis 2 -1.9905106500 -2.75D-02 2.39D-03 4.33D-04 22.2
12015
d= 0,ls=0.0,diis 3 -1.9905610770 -5.04D-05 2.76D-04 6.58D-06 22.3
12017
d= 0,ls=0.0,diis 4 -1.9905618426 -7.66D-07 4.16D-05 1.29D-07 22.5
12019
d= 0,ls=0.0,diis 5 -1.9905618591 -1.65D-08 3.79D-06 1.12D-09 22.6
12023
Total DFT energy = -1.990561859076
12024
One electron energy = -2.417595113506
12025
Coulomb energy = 1.316409279638
12026
Exchange-Corr. energy = -0.889376025208
12027
Nuclear repulsion energy = 0.000000000000
12029
Numeric. integr. density = 1.999999199645
12031
Total iterative time = 0.6s
12035
DFT Final Alpha Molecular Orbital Analysis
12036
------------------------------------------
12038
Vector 1 Occ=1.000000D+00 E=-1.439995D+00
12039
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.2D-01
12040
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12041
----- ------------ --------------- ----- ------------ ---------------
12042
3 0.555053 1 He s 2 0.362979 1 He s
12044
Vector 2 Occ=1.000000D+00 E= 2.493452D-02
12045
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00
12046
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12047
----- ------------ --------------- ----- ------------ ---------------
12048
4 1.495922 1 He s 3 -0.948658 1 He s
12050
Vector 3 Occ=0.000000D+00 E= 2.653511D+00
12051
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.7D-01
12052
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12053
----- ------------ --------------- ----- ------------ ---------------
12054
3 2.269686 1 He s 2 -1.566168 1 He s
12057
Vector 4 Occ=0.000000D+00 E= 1.529719D+01
12058
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01
12059
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12060
----- ------------ --------------- ----- ------------ ---------------
12061
2 1.971149 1 He s 1 -1.562726 1 He s
12062
3 -1.191656 1 He s 4 0.387773 1 He s
12065
DFT Final Beta Molecular Orbital Analysis
12066
-----------------------------------------
12068
Vector 1 Occ=0.000000D+00 E=-1.999455D+00
12069
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01
12070
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12071
----- ------------ --------------- ----- ------------ ---------------
12072
3 0.534436 1 He s 2 0.393903 1 He s
12074
Vector 2 Occ=0.000000D+00 E=-4.297210D-01
12075
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00
12076
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12077
----- ------------ --------------- ----- ------------ ---------------
12078
4 1.425783 1 He s 3 -0.779137 1 He s
12081
Vector 3 Occ=0.000000D+00 E= 1.660957D+00
12082
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01
12083
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12084
----- ------------ --------------- ----- ------------ ---------------
12085
3 2.326776 1 He s 2 -1.542767 1 He s
12088
Vector 4 Occ=0.000000D+00 E= 1.518102D+01
12089
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01
12090
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12091
----- ------------ --------------- ----- ------------ ---------------
12092
2 1.976638 1 He s 1 -1.563709 1 He s
12093
3 -1.213669 1 He s 4 0.400374 1 He s
12096
alpha - beta orbital overlaps
12097
-----------------------------
12102
overlap 1.000 0.998 0.998 1.000
12104
--------------------------
12105
Expectation value of S2:
12106
--------------------------
12107
<S2> = 2.0000 (Exact = 2.0000)
12110
Task times cpu: 0.6s wall: 0.6s
12113
NWChem Input Module
12114
-------------------
12247
[s12h Last System Error Message from Task 0:: Inappropriate ioctl for device
12248
application called MPI_Abort(comm=0x84000001, 0) - process 0
12249
[cli_0]: aborting job:
12250
application called MPI_Abort(comm=0x84000001, 0) - process 0
12254
------------------------------------------------------------------------
12255
xc_input: invalid format 0
12256
------------------------------------------------------------------------
12257
There is an error in the input file
12258
------------------------------------------------------------------------
12259
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
12262
For further details see manual section:
12263
0:0:xc_input: invalid format:: 0
12264
(rank:0 hostname:arcen pid:9241):ARMCI DASSERT fail. ../../ga-5-1-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
12265
rank 0 in job 408 arcen_33316 caused collective abort of all ranks
12266
exit status of rank 0: return code 0